1-(4-chlorophenyl)-5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 253568
• Molecular Formular: C14H9ClN2O3
• Molecular Mass: 288.68586
• Monoisotopic Mass: 288.03016984
• SMILES: n1(c(cc(n1)C(=O)O)c1occc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(cc1c1ccco1)C(=O)O
• InChI: InChI=1S/C14H9ClN2O3/c15-9-3-5-10(6-4-9)17-12(13-2-1-7-20-13)8-11(16-17)14(18)19/h1-8H,(H,18,19)
• InChIKey: NJOHPIOKTHWUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-(furan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-(4-chlorophenyl)-5-(2-furyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040591
• PubChem SID: 164309478
• PubChem CID: 16227907

CALCULATED PROPERTIES

• Acid pKa: 3.1488543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0087261
• LogD (pH = 7.4): -0.12001599
• Log P: 3.3340154
• Molar Refractivity: 73.5133 cm^3
• Polarizability: 29.42321 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.563

Product Information

• Purity: 95%