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

• ChemBase ID: 33681
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1n(cc(/C=C/C(=O)O)c1)CC
• Canonical SMILES: CCn1ncc(c1)/C=C/C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-2-10-6-7(5-9-10)3-4-8(11)12/h3-6H,2H2,1H3,(H,11,12)/b4-3+
• InChIKey: PEOBEMGZOZNVGK-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 304903-09-1
• MDL Number: MFCD00462200
• PubChem SID: 160996988
• PubChem CID: 5374064

CALCULATED PROPERTIES

• Acid pKa: 4.2203383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57254803
• LogD (pH = 7.4): -2.2284648
• Log P: 0.92075425
• Molar Refractivity: 56.7119 cm^3
• Polarizability: 16.636654 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.883

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%