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

• ChemBase ID: 33074
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1n(cc(/C=C/C(=O)O)c1)C
• Canonical SMILES: OC(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C7H8N2O2/c1-9-5-6(4-8-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+
• InChIKey: PTIQETSIDLDEMZ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 689251-97-6
• MDL Number: MFCD02090857
• PubChem SID: 160996381
• PubChem CID: 1529858

CALCULATED PROPERTIES

• Acid pKa: 3.8875833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0618986
• LogD (pH = 7.4): -2.660216
• Log P: 0.5639463
• Molar Refractivity: 51.9633 cm^3
• Polarizability: 14.808139 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%