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

• ChemBase ID: 250272
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: n1(ncc(c1)/C=C/C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)7-6-12-8-14-15(10-12)9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,16,17)/b7-6+
• InChIKey: NVXSZZZOLFQEKP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01924908
• PubChem SID: 164306182
• PubChem CID: 5324833

CALCULATED PROPERTIES

• Acid pKa: 3.9316342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70851773
• LogD (pH = 7.4): -0.91106725
• Log P: 2.2884195
• Molar Refractivity: 76.5759 cm^3
• Polarizability: 24.356192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%