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

• ChemBase ID: 233841
• Molecular Formular: C14H12Cl2N2O2
• Molecular Mass: 311.16328
• Monoisotopic Mass: 310.02758299
• SMILES: c1(c(n(nc1C)Cc1ccc(Cl)cc1)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1Cl)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C14H12Cl2N2O2/c1-9-12(6-7-13(19)20)14(16)18(17-9)8-10-2-4-11(15)5-3-10/h2-7H,8H2,1H3,(H,19,20)/b7-6+
• InChIKey: AIELZGSDUQDZTQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263131
• PubChem SID: 164289751
• PubChem CID: 2113268

CALCULATED PROPERTIES

• Acid pKa: 3.7010415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.523577
• LogD (pH = 7.4): 0.02912088
• Log P: 3.1988106
• Molar Refractivity: 90.7781 cm^3
• Polarizability: 29.953985 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.034

Product Information

• Purity: 95%