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

• ChemBase ID: 233674
• Molecular Formular: C15H14Cl2N2O2
• Molecular Mass: 325.18986
• Monoisotopic Mass: 324.04323306
• SMILES: n1(nc(c(c1C)/C=C/C(=O)O)C)Cc1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H14Cl2N2O2/c1-9-11(6-7-15(20)21)10(2)19(18-9)8-12-13(16)4-3-5-14(12)17/h3-7H,8H2,1-2H3,(H,20,21)/b7-6+
• InChIKey: QOLFZGMSYKAKPT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263197
• PubChem SID: 164289584
• PubChem CID: 2113378

CALCULATED PROPERTIES

• Acid pKa: 3.8044126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0456898
• LogD (pH = 7.4): 0.5298111
• Log P: 3.4271924
• Molar Refractivity: 95.9267 cm^3
• Polarizability: 31.683691 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.086

Product Information

• Purity: 95%