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

• ChemBase ID: 232841
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: n1(nc(c(c1C)/C=C/C(=O)O)C)Cc1ccc(cc1)C
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H18N2O2/c1-11-4-6-14(7-5-11)10-18-13(3)15(12(2)17-18)8-9-16(19)20/h4-9H,10H2,1-3H3,(H,19,20)/b9-8+
• InChIKey: DVVVFTHJVGFMQP-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263154
• PubChem SID: 164288751
• PubChem CID: 2113299

CALCULATED PROPERTIES

• Acid pKa: 4.208301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7580717
• LogD (pH = 7.4): 0.062031914
• Log P: 2.834493
• Molar Refractivity: 91.3583 cm^3
• Polarizability: 29.642519 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%