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

• ChemBase ID: 33696
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(n(nc1C)C)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1C)C
• InChI: InChI=1S/C9H12N2O2/c1-6-8(4-5-9(12)13)7(2)11(3)10-6/h4-5H,1-3H3,(H,12,13)/b5-4+
• InChIKey: CPODDZWDVLFYKN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(trimethyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(trimethylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)acrylic acid; (E)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)acrylic acid; (2E)-3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-acrylic acid

Database IDs

• MDL Number: MFCD00462197
• PubChem SID: 160997003
• PubChem CID: 2063440

CALCULATED PROPERTIES

• Acid pKa: 4.2394905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47604752
• LogD (pH = 7.4): -2.1723573
• Log P: 0.5788435
• Molar Refractivity: 61.7045 cm^3
• Polarizability: 18.315264 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.892

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%