1-(3-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255278
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(c(n(nc1)c1cc(Cl)ccc1)C)C(=O)O
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H9ClN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-3-8(12)5-9/h2-6H,1H3,(H,15,16)
• InChIKey: KGGIPUUYWUXTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorophenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(3-chlorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 241799-33-7
• MDL Number: MFCD04122759
• PubChem SID: 164311188
• PubChem CID: 4423672

CALCULATED PROPERTIES

• Acid pKa: 3.2526474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2786004
• LogD (pH = 7.4): -0.9182711
• Log P: 2.5202532
• Molar Refractivity: 61.6304 cm^3
• Polarizability: 23.395144 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.048

Product Information

• Purity: 95%