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

• ChemBase ID: 233679
• Molecular Formular: C14H11Cl3N2O2
• Molecular Mass: 345.60834
• Monoisotopic Mass: 343.98861064
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)O)Cl)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1Cl)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H11Cl3N2O2/c1-8-11(4-5-13(20)21)14(17)19(18-8)7-9-2-3-10(15)6-12(9)16/h2-6H,7H2,1H3,(H,20,21)/b5-4+
• InChIKey: SMZNZWYZBWBWLZ-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263202
• PubChem SID: 164289589
• PubChem CID: 2113389

CALCULATED PROPERTIES

• Acid pKa: 3.539421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9649553
• LogD (pH = 7.4): 0.5746773
• Log P: 3.7679732
• Molar Refractivity: 95.5829 cm^3
• Polarizability: 31.89516 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.747

Product Information

• Purity: 95%