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

• ChemBase ID: 33688
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1n(cc(c1C)/C=C/C(=O)O)C
• Canonical SMILES: Cc1nn(cc1/C=C/C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-6-7(3-4-8(11)12)5-10(2)9-6/h3-5H,1-2H3,(H,11,12)/b4-3+
• InChIKey: LZUAQZPCFIJVEV-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1,3-Dimethyl-1H-pyrazol-4-yl)acrylic acid

Database IDs

• CAS Number: 514800-75-0
• MDL Number: MFCD02055619
• PubChem SID: 160996995
• PubChem CID: 6282957

CALCULATED PROPERTIES

• Acid pKa: 4.0649514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7998433
• LogD (pH = 7.4): -2.4541552
• Log P: 0.4709746
• Molar Refractivity: 56.5548 cm^3
• Polarizability: 16.560196 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false