1-methylindazole-3-carboxylic acid

C18H16N4O4 — CID 139045302

IUPAC1-methylindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2ccccc21.Cn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/2C9H8N2O2/c2*1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2*2-5H,1H3,(H,12,13)
InChIKeyPGFBNUWHVAMVBK-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.54
Rot. Bonds2

About 1-methylindazole-3-carboxylic acid

1-methylindazole-3-carboxylic acid (PubChem CID 139045302) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-methylindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methylindazole-3-carboxylic acid
PubChem CID139045302
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name1-methylindazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2ccccc21.Cn1nc(C(=O)O)c2ccccc21
InChIInChI=1S/2C9H8N2O2/c2*1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2*2-5H,1H3,(H,12,13)
InChIKeyPGFBNUWHVAMVBK-UHFFFAOYSA-N
XLogP2.54
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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 139045302) 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.Cn1nc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-methylindazole-3-carboxylic acid?
The InChIKey is PGFBNUWHVAMVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8N2O2/c2*1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2*2-5H,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 352.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 139045302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).