5-benzyl-1H-pyrazole-3-carboxylic acid

C11H10N2O2 — CID 11041813

IUPAC5-benzyl-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccccc2)[nH]n1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-7-9(12-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
InChIKeyYYEOXPLPYNYVRY-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.70
Rot. Bonds3

About 5-benzyl-1H-pyrazole-3-carboxylic acid

5-benzyl-1H-pyrazole-3-carboxylic acid (PubChem CID 11041813) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-benzyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1H-pyrazole-3-carboxylic acid
PubChem CID11041813
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name5-benzyl-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccccc2)[nH]n1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-7-9(12-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15)
InChIKeyYYEOXPLPYNYVRY-UHFFFAOYSA-N
XLogP1.70
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-benzyl-1H-pyrazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-benzyl-1H-pyrazole-3-carboxylic acid (CID 11041813) is 5-benzyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(Cc2ccccc2)[nH]n1.
What is the InChIKey of 5-benzyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is YYEOXPLPYNYVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)10-7-9(12-13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13)(H,14,15).
What are the key properties of 5-benzyl-1H-pyrazole-3-carboxylic acid?
5-benzyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 11041813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).