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

• ChemBase ID: 33683
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1n(c(c(c1)/C=C/C(=O)O)C)C
• Canonical SMILES: Cc1c(/C=C/C(=O)O)cnn1C
• InChI: InChI=1S/C8H10N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h3-5H,1-2H3,(H,11,12)/b4-3+
• InChIKey: CBOKTROFJZJRKQ-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 689251-96-5
• MDL Number: MFCD02090861
• PubChem SID: 160996990
• PubChem CID: 5374061

CALCULATED PROPERTIES

• Acid pKa: 4.2452455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7123518
• LogD (pH = 7.4): -2.374798
• Log P: 0.6587939
• Molar Refractivity: 57.113 cm^3
• Polarizability: 16.56133 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.623

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%