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

• ChemBase ID: 33692
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1n(cc(c1C)/C=C/C(=O)O)CC
• Canonical SMILES: Cc1nn(cc1/C=C/C(=O)O)CC
• InChI: InChI=1S/C9H12N2O2/c1-3-11-6-8(7(2)10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4+
• InChIKey: HCQQCFZNYLKPOS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090856
• PubChem SID: 160996999
• PubChem CID: 5374719

CALCULATED PROPERTIES

• Acid pKa: 4.353308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14366557
• LogD (pH = 7.4): -1.8871452
• Log P: 0.8681185
• Molar Refractivity: 61.3034 cm^3
• Polarizability: 18.391094 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%