Indazole
Athanor · official
C7H6N2 · 118.14 g/mol
IUPAC name: 1H-indazole
Also called benzopyrazole, isoindazole
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- 1H-indazole
- Synonyms
- benzopyrazole, isoindazole, 1H-Indazole
+ 36 more
Isoindazole, 2-Azaindole, 1H-Benzopyrazole, 1,2-Diazaindene, Benzopyrazole, 1,2-Diazaindene (VAN), EINECS 205-978-4, NSC 26336, 7C4VQE5C03, CHEBI:36669, NSC-26336, 1H-INDAZOLE [MI], DTXSID4075374, 1HBenzopyrazole, 2Azaindole, 1,2Diazaindene, RefChem:438532, DTXCID4037615, CHEBI:36671, 205-978-4, InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9, 2H-indazole, 1,2-Benzodiazole, 1H-indazol, 1,2-Benzopyrazole, MFCD00005691, UNII-7C4VQE5C03, Indazole, 6, F1918-0009, CS-W008689, SY001125, WLN: T56 BMNJ, F0918-7060, Z276614452, Indazoles, indazol
- Molecular formula
- C7H6N2
- Empirical formula
- C7H6N2
- Molecular weight
- 118.14 g/mol
- Exact mass
- 118.05310
- CAS number
- 271-44-3
- PubChem CID
- 9221
- Canonical SMILES
- C1=CC=C2C(=C1)C=NN2
- Isomeric SMILES
- C1=CC=C2C(=C1)C=NN2
- InChI
- InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
- InChIKey
- BAXOFTOLAUCFNW-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 9
- Rings
- 2
- Aromatic rings
- 2
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 1
- H-bond acceptors
- 1
- Rotatable bonds
- 0
- TPSA (Ų)
- 28.7
- Formal charge
- 0
- XLogP3
- 1.8 PubChem
- Complexity
- 103 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C71.17%
- H5.12%
- N23.71%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 1.56 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.3 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.83 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 118.14
- log P ≤ 5 (Crippen): 1.56
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 1
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 4 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation (75% of reports)
- H319Causes serious eye irritation (75% of reports)
- H335May cause respiratory irritation (75% of reports)
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
View all classifications (2)
- [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
- [1] European Chemicals Agency (ECHA) · 4 reports · WarningH315, H319, H335
Safety data sheets on the supplier’s page: AbaChemScene, AstaTech, Inc., Molport.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRSpectraBase (Varian A-60D)
- 13C NMRSpectraBase
- 15N NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
- MS-MSHuman Metabolome Database (HMDB) (LC-ESI-QFT · positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (Q Exactive Plus Orbitrap Thermo Scientific · LC-ESI-QFT · POSITIVE) · MassBank Europe (Q Exactive Plus Orbitrap Thermo Scientific · LC-ESI-QFT · POSITIVE) · MassBank Europe (Bruker MicrOTOF-Q · LC-ESI-QTOF · POSITIVE) · MassBank of North America (MoNA) (Q Exactive Plus Orbitrap Thermo Scientific · LC-ESI-QFT · ESI) · MassBank of North America (MoNA) (Q Exactive Plus Orbitrap Thermo Scientific · LC-ESI-QFT · ESI)
- FTIRSpectraBase (KBr WAFER)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat (DuraSamplIR II) ground on diamond with MeCl2)
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase (FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.