1-benzyl-3-methylpyrazole-4-carboxylic acid

C12H12N2O2 — CID 542800

IUPAC1-benzyl-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-9-11(12(15)16)8-14(13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyNBBUHXANSADUKL-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.94
Rot. Bonds3

About 1-benzyl-3-methylpyrazole-4-carboxylic acid

1-benzyl-3-methylpyrazole-4-carboxylic acid (PubChem CID 542800) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-benzyl-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-methylpyrazole-4-carboxylic acid
PubChem CID542800
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-benzyl-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)cc1C(=O)O
InChIInChI=1S/C12H12N2O2/c1-9-11(12(15)16)8-14(13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)
InChIKeyNBBUHXANSADUKL-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-3-methylpyrazole-4-carboxylic acid (CID 542800) is 1-benzyl-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-3-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2ccccc2)cc1C(=O)O.
What is the InChIKey of 1-benzyl-3-methylpyrazole-4-carboxylic acid?
The InChIKey is NBBUHXANSADUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-11(12(15)16)8-14(13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16).
What are the key properties of 1-benzyl-3-methylpyrazole-4-carboxylic acid?
1-benzyl-3-methylpyrazole-4-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).