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

• ChemBase ID: 33700
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(n(nc1C)CC)C)/C=C/C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)/C=C/C(=O)O)C
• InChI: InChI=1S/C10H14N2O2/c1-4-12-8(3)9(7(2)11-12)5-6-10(13)14/h5-6H,4H2,1-3H3,(H,13,14)/b6-5+
• InChIKey: JSEQBXVXOVSZTE-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090859
• PubChem SID: 160997007
• PubChem CID: 5375374

CALCULATED PROPERTIES

• Acid pKa: 4.489173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15939848
• LogD (pH = 7.4): -1.5998385
• Log P: 1.052202
• Molar Refractivity: 66.4531 cm^3
• Polarizability: 20.14805 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.421

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%