1-methylindazole-3-carboxylic acid

C9H8N2O2 — CID 689105

IUPAC1-methylindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKeyOVVDFORZEGKEJM-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.27
Rot. Bonds1

About 1-methylindazole-3-carboxylic acid

1-methylindazole-3-carboxylic acid (PubChem CID 689105) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 1-methylindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methylindazole-3-carboxylic acid
PubChem CID689105
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name1-methylindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKeyOVVDFORZEGKEJM-UHFFFAOYSA-N
XLogP1.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylindazole-3-carboxylic acid?
The IUPAC name of 1-methylindazole-3-carboxylic acid (CID 689105) is 1-methylindazole-3-carboxylic acid.
What is the SMILES notation for 1-methylindazole-3-carboxylic acid?
The canonical SMILES for 1-methylindazole-3-carboxylic acid is Cn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-methylindazole-3-carboxylic acid?
The InChIKey is OVVDFORZEGKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H,1H3,(H,12,13).
What are the key properties of 1-methylindazole-3-carboxylic acid?
1-methylindazole-3-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 689105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).