2-methyl-3-oxo-1H-indazole-4-carbonitrile

C9H7N3O — CID 105435395

IUPAC2-methyl-3-oxo-1H-indazole-4-carbonitrile
SMILESCn1[nH]c2cccc(C#N)c2c1=O
InChIInChI=1S/C9H7N3O/c1-12-9(13)8-6(5-10)3-2-4-7(8)11-12/h2-4,11H,1H3
InChIKeyGRZNCUMTSGMSCM-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.74
Rot. Bonds

About 2-methyl-3-oxo-1H-indazole-4-carbonitrile

2-methyl-3-oxo-1H-indazole-4-carbonitrile (PubChem CID 105435395) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-methyl-3-oxo-1H-indazole-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-1H-indazole-4-carbonitrile
PubChem CID105435395
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name2-methyl-3-oxo-1H-indazole-4-carbonitrile
SMILESCn1[nH]c2cccc(C#N)c2c1=O
InChIInChI=1S/C9H7N3O/c1-12-9(13)8-6(5-10)3-2-4-7(8)11-12/h2-4,11H,1H3
InChIKeyGRZNCUMTSGMSCM-UHFFFAOYSA-N
XLogP0.74
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-oxo-2H-indazole-7-carbonitrile
CID 105435392
2-methyl-3-oxo-1H-pyrazolo[4,3-c]quinoline-6-carbonitrile
CID 53264511
methane;3-methyl-1H-indole-4-carbonitrile
CID 161218603
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile
CID 15145032
3-sulfanyl-1H-indole-4-carbonitrile
CID 155575103
9H-carbazole-1,5-dicarbonitrile
CID 134477332
1-(3-hydroxypropyl)-2-oxopyridine-3-carbonitrile
CID 103924554
2-oxo-3H-1,3-benzothiazole-7-carbonitrile
CID 84655526
3-amino-1H-indazole-4-carbonitrile
CID 54016394
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
1-methyl-2,3-dioxoindole-4-carbonitrile
CID 162355352
3-(1-aminoethyl)-2-methyl-1H-indole-4-carbonitrile
CID 105452210

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-1H-indazole-4-carbonitrile?
The IUPAC name of 2-methyl-3-oxo-1H-indazole-4-carbonitrile (CID 105435395) is 2-methyl-3-oxo-1H-indazole-4-carbonitrile.
What is the SMILES notation for 2-methyl-3-oxo-1H-indazole-4-carbonitrile?
The canonical SMILES for 2-methyl-3-oxo-1H-indazole-4-carbonitrile is Cn1[nH]c2cccc(C#N)c2c1=O.
What is the InChIKey of 2-methyl-3-oxo-1H-indazole-4-carbonitrile?
The InChIKey is GRZNCUMTSGMSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-12-9(13)8-6(5-10)3-2-4-7(8)11-12/h2-4,11H,1H3.
What are the key properties of 2-methyl-3-oxo-1H-indazole-4-carbonitrile?
2-methyl-3-oxo-1H-indazole-4-carbonitrile has a molecular weight of 173.17 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-1H-indazole-4-carbonitrile is sourced from PubChem (CID 105435395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).