3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid

C13H11ClN2O2 — CID 77042240

IUPAC3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1nn(-c2ccccc2C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c1-9-11(14)8-16(15-9)12-5-3-2-4-10(12)6-7-13(17)18/h2-8H,1H3,(H,17,18)
InChIKeyCJUFBBYQWFIHFA-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.93
Rot. Bonds3

About 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid

3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77042240) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID77042240
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1nn(-c2ccccc2C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c1-9-11(14)8-16(15-9)12-5-3-2-4-10(12)6-7-13(17)18/h2-8H,1H3,(H,17,18)
InChIKeyCJUFBBYQWFIHFA-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic 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 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (CID 77042240) is 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is Cc1nn(-c2ccccc2C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is CJUFBBYQWFIHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-9-11(14)8-16(15-9)12-5-3-2-4-10(12)6-7-13(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 262.70 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77042240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).