3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid

• ChemBase ID: 24924
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: n1(nc(c(c1C)Cl)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H13ClN2O2/c1-8-12(14)9(2)16(15-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
• InChIKey: GJHQJRIFWUSACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
• Synonyms: 3-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid; 3-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-benzoic acid

Database IDs

• MDL Number: MFCD01114898
• PubChem SID: 160988231
• PubChem CID: 840111

CALCULATED PROPERTIES

• Acid pKa: 4.0455713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2377647
• LogD (pH = 7.4): -0.42296442
• Log P: 2.545453
• Molar Refractivity: 81.3762 cm^3
• Polarizability: 26.27514 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.302

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%