(2E)-3-{5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}prop-2-enoic acid

• ChemBase ID: 233676
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: c1(c(n(nc1C)Cc1ccc(cc1)C)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1Cl)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H15ClN2O2/c1-10-3-5-12(6-4-10)9-18-15(16)13(11(2)17-18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20)/b8-7+
• InChIKey: XBJMZXICJKUGKH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl}prop-2-enoic acid
• Synonyms: 3-[5-chloro-3-methyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD05262965
• PubChem SID: 164289586
• PubChem CID: 2113068

CALCULATED PROPERTIES

• Acid pKa: 3.8360224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.568886
• LogD (pH = 7.4): -8.9859316E-4
• Log P: 3.131132
• Molar Refractivity: 91.0145 cm^3
• Polarizability: 29.802519 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.82

Product Information

• Purity: 95%