1-benzyl-3-methylindazole-6-carboxylic acid

C16H14N2O2 — CID 22663189

IUPAC1-benzyl-3-methylindazole-6-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H14N2O2/c1-11-14-8-7-13(16(19)20)9-15(14)18(17-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyMWZJECITAYGQHG-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.09
Rot. Bonds3

About 1-benzyl-3-methylindazole-6-carboxylic acid

1-benzyl-3-methylindazole-6-carboxylic acid (PubChem CID 22663189) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-benzyl-3-methylindazole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-methylindazole-6-carboxylic acid
PubChem CID22663189
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name1-benzyl-3-methylindazole-6-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c2cc(C(=O)O)ccc12
InChIInChI=1S/C16H14N2O2/c1-11-14-8-7-13(16(19)20)9-15(14)18(17-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyMWZJECITAYGQHG-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylindazole-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-methylindazole-6-carboxylic acid (CID 22663189) is 1-benzyl-3-methylindazole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-methylindazole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-methylindazole-6-carboxylic acid is Cc1nn(Cc2ccccc2)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-benzyl-3-methylindazole-6-carboxylic acid?
The InChIKey is MWZJECITAYGQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-14-8-7-13(16(19)20)9-15(14)18(17-11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 1-benzyl-3-methylindazole-6-carboxylic acid?
1-benzyl-3-methylindazole-6-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylindazole-6-carboxylic acid is sourced from PubChem (CID 22663189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).