(2E)-2-cyano-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 232503
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(nc(c(c1C)/C=C(/C(=O)O)\C#N)C)c1ccccc1
• Canonical SMILES: N#C/C(=C\c1c(C)nn(c1C)c1ccccc1)/C(=O)O
• InChI: InChI=1S/C15H13N3O2/c1-10-14(8-12(9-16)15(19)20)11(2)18(17-10)13-6-4-3-5-7-13/h3-8H,1-2H3,(H,19,20)/b12-8+
• InChIKey: HIDLBQLEFFEYGZ-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-2-cyano-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD04624244
• PubChem SID: 164288413
• PubChem CID: 2400446

CALCULATED PROPERTIES

• Acid pKa: 2.1737068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42810085
• LogD (pH = 7.4): -1.14098
• Log P: 1.5676488
• Molar Refractivity: 76.2164 cm^3
• Polarizability: 28.478228 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%