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

• ChemBase ID: 242877
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1(c(/C=C/C(=O)O)ccn1)CC
• Canonical SMILES: CCn1nccc1/C=C/C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-2-10-7(5-6-9-10)3-4-8(11)12/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: ZFTZAXONFCUBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-ethylpyrazol-3-yl)prop-2-enoic acid
• Synonyms: 3-(1-ethyl-1H-pyrazol-5-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD19621135
• PubChem SID: 164298787
• PubChem CID: 63975478

CALCULATED PROPERTIES

• Acid pKa: 4.217411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4678378
• LogD (pH = 7.4): -2.1851845
• Log P: 0.8407554
• Molar Refractivity: 56.5894 cm^3
• Polarizability: 16.636612 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%