(2E)-3-(1-methyl-1H-pyrazol-5-yl)prop-2-enoic acid

• ChemBase ID: 255232
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1(c(/C=C/C(=O)O)ccn1)C
• Canonical SMILES: Cn1nccc1/C=C/C(=O)O
• InChI: InChI=1S/C7H8N2O2/c1-9-6(4-5-8-9)2-3-7(10)11/h2-5H,1H3,(H,10,11)/b3-2+
• InChIKey: FLMCGVRZSZMFDQ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-pyrazol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-methyl-1H-pyrazol-5-yl)acrylic acid

Database IDs

• MDL Number: MFCD08559038
• PubChem SID: 164311142
• PubChem CID: 19576753

CALCULATED PROPERTIES

• Acid pKa: 3.8890038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1480768
• LogD (pH = 7.4): -2.743346
• Log P: 0.38218063
• Molar Refractivity: 51.8408 cm^3
• Polarizability: 14.808089 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.354

Product Information

• Purity: 95%