(2E)-3-{5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazol-4-yl}prop-2-enoic acid

• ChemBase ID: 233672
• 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(Cl)cccc1Cl
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1Cl)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H11Cl3N2O2/c1-8-9(5-6-13(20)21)14(17)19(18-8)7-10-11(15)3-2-4-12(10)16/h2-6H,7H2,1H3,(H,20,21)/b6-5+
• InChIKey: NVEBATPMKXCMFC-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazol-4-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl}prop-2-enoic acid
• Synonyms: 3-[5-chloro-1-(2,6-dichlorobenzyl)-3-methyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD05262949
• PubChem SID: 164289582
• PubChem CID: 2106924

CALCULATED PROPERTIES

• Acid pKa: 3.4486208
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.885231
• LogD (pH = 7.4): 0.5510603
• Log P: 3.7548327
• Molar Refractivity: 95.5829 cm^3
• Polarizability: 31.90004 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%