(2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 250371
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: n1(ncc(c1)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-9H,(H,15,16)/b7-6+
• InChIKey: KCURVTCIOHHDNT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07345518
• PubChem SID: 164306281
• PubChem CID: 7130993

CALCULATED PROPERTIES

• Acid pKa: 4.115646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8214735
• LogD (pH = 7.4): -0.8681672
• Log P: 2.2219048
• Molar Refractivity: 61.4216 cm^3
• Polarizability: 23.268892 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%