3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 33686
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1n(c(c(c1)/C=C/C(=O)O)C)CC
• Canonical SMILES: Cc1c(/C=C/C(=O)O)cnn1CC
• InChI: InChI=1S/C9H12N2O2/c1-3-11-7(2)8(6-10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4+
• InChIKey: YUDAQQKQCULJEW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid; (2E)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid; (2E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: 3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoic acid; (2E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-acrylic acid

Database IDs

• MDL Number: MFCD02090860
• PubChem SID: 160996993
• PubChem CID: 5374712

CALCULATED PROPERTIES

• Acid pKa: 4.3564534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05810721
• LogD (pH = 7.4): -1.8057868
• Log P: 1.1203156
• Molar Refractivity: 61.8616 cm^3
• Polarizability: 18.392244 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%