(2E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 33701
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(/C=C/C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)/C=C/c1c(C)n[nH]c1C
• InChI: InChI=1S/C8H10N2O2/c1-5-7(3-4-8(11)12)6(2)10-9-5/h3-4H,1-2H3,(H,9,10)(H,11,12)/b4-3+
• InChIKey: VNDQAJYMPKNREP-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(3,5-Dimethyl-1H-pyrazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD12026910
• PubChem SID: 160997008
• PubChem CID: 25219334

CALCULATED PROPERTIES

• Acid pKa: 4.1995406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7007169
• LogD (pH = 7.4): -2.3611283
• Log P: 0.3727564
• Molar Refractivity: 46.4885 cm^3
• Polarizability: 16.561914 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false