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

• ChemBase ID: 255240
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: c1(c(n(nc1)c1cc(Cl)ccc1)C(C)C)C(=O)O
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1C(C)C)C(=O)O
• InChI: InChI=1S/C13H13ClN2O2/c1-8(2)12-11(13(17)18)7-15-16(12)10-5-3-4-9(14)6-10/h3-8H,1-2H3,(H,17,18)
• InChIKey: NISKMRGGLXNDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971499
• PubChem SID: 164311150
• PubChem CID: 8081351

CALCULATED PROPERTIES

• Acid pKa: 3.2401936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1568501
• LogD (pH = 7.4): -0.032614652
• Log P: 3.4077485
• Molar Refractivity: 70.626 cm^3
• Polarizability: 27.06256 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.176

Product Information

• Purity: 95%