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

• ChemBase ID: 233761
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: c1(c(n(nc1C)Cc1cc(OC)ccc1)Cl)/C=C/C(=O)O
• Canonical SMILES: COc1cccc(c1)Cn1nc(c(c1Cl)/C=C/C(=O)O)C
• InChI: InChI=1S/C15H15ClN2O3/c1-10-13(6-7-14(19)20)15(16)18(17-10)9-11-4-3-5-12(8-11)21-2/h3-8H,9H2,1-2H3,(H,19,20)/b7-6+
• InChIKey: GUUOOYJFTSAYCU-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263141
• PubChem SID: 164289671
• PubChem CID: 2113279

CALCULATED PROPERTIES

• Acid pKa: 3.6967409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7574863
• LogD (pH = 7.4): -0.734362
• Log P: 2.4362402
• Molar Refractivity: 92.4365 cm^3
• Polarizability: 30.58311 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%