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

• ChemBase ID: 233673
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: n1(nc(c(c1C)/C=C/C(=O)O)C)Cc1c(Cl)cccc1
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1C)Cc1ccccc1Cl
• InChI: InChI=1S/C15H15ClN2O2/c1-10-13(7-8-15(19)20)11(2)18(17-10)9-12-5-3-4-6-14(12)16/h3-8H,9H2,1-2H3,(H,19,20)/b8-7+
• InChIKey: OBFGHWABJBZCCR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}prop-2-enoic acid
• Synonyms: (2E)-3-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD05263200
• PubChem SID: 164289583
• PubChem CID: 2113383

CALCULATED PROPERTIES

• Acid pKa: 3.9542847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6119915
• LogD (pH = 7.4): 0.0075643877
• Log P: 2.8470545
• Molar Refractivity: 91.1219 cm^3
• Polarizability: 29.76592 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.373

Product Information

• Purity: 95%