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

• ChemBase ID: 252840
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(c(n(nc1C)C)Cl)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C8H9ClN2O2/c1-5-6(3-4-7(12)13)8(9)11(2)10-5/h3-4H,1-2H3,(H,12,13)/b4-3+
• InChIKey: ODPSFNRSRKYGOG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277427
• PubChem SID: 164308750
• PubChem CID: 5706409

CALCULATED PROPERTIES

• Acid pKa: 3.6238618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89449346
• LogD (pH = 7.4): -2.333342
• Log P: 0.83653194
• Molar Refractivity: 61.3607 cm^3
• Polarizability: 18.532734 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.553

Product Information

• Purity: 95%