5-chloro-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 114783
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: c1(c(cnn1c1ccccc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cnn(c1Cl)c1ccccc1
• InChI: InChI=1S/C10H7ClN2O2/c11-9-8(10(14)15)6-12-13(9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
• InChIKey: SOKCDRLJSDODJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-Chloro-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 54367-64-5
• MDL Number: MFCD07440101
• PubChem SID: 162099886
• PubChem CID: 7147125

CALCULATED PROPERTIES

• Acid pKa: 3.3017793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14704536
• LogD (pH = 7.4): -1.3903722
• Log P: 2.0357025
• Molar Refractivity: 56.4818 cm^3
• Polarizability: 21.697659 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.208

Product Information

• Purity: 95+%