1-(2-cyanoethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 263996
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1(c(n(nc1)CCC#N)C)C(=O)O
• Canonical SMILES: Cc1c(cnn1CCC#N)C(=O)O
• InChI: InChI=1S/C8H9N3O2/c1-6-7(8(12)13)5-10-11(6)4-2-3-9/h5H,2,4H2,1H3,(H,12,13)
• InChIKey: LULTVFMVOYHFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanoethyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(2-cyanoethyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(2-cyanoethyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09051313
• PubChem SID: 164319906
• PubChem CID: 16778821

CALCULATED PROPERTIES

• Acid pKa: 3.276238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2038963
• LogD (pH = 7.4): -3.4059887
• Log P: -0.09691423
• Molar Refractivity: 57.1306 cm^3
• Polarizability: 16.69895 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.177

Product Information

• Purity: 95%