1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 81653
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: n1(c2ccc(cc2)Cl)c(c(cn1)C(=O)O)CCC
• Canonical SMILES: CCCc1c(cnn1c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)
• InChIKey: RTLVBOYPVGHHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-Chlorophenyl)-5-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 175137-17-4
• MDL Number: MFCD00068141
• PubChem SID: 162068772
• PubChem CID: 2777583

CALCULATED PROPERTIES

• Acid pKa: 3.2450502
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2401767
• LogD (pH = 7.4): 0.04771912
• Log P: 3.4873443
• Molar Refractivity: 70.7554 cm^3
• Polarizability: 27.051634 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%