(2Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 233239
• Molecular Formular: C16H12N4O2
• Molecular Mass: 292.29208
• Monoisotopic Mass: 292.09602564
• SMILES: c1(c(nn(c1)CCC#N)c1ccccc1)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1nc(c(c1)/C=C(\C(=O)O)/C#N)c1ccccc1
• InChI: InChI=1S/C16H12N4O2/c17-7-4-8-20-11-14(9-13(10-18)16(21)22)15(19-20)12-5-2-1-3-6-12/h1-3,5-6,9,11H,4,8H2,(H,21,22)/b13-9-
• InChIKey: SNPHBIBDYFGWGI-LCYFTJDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2Z)-2-cyano-3-[1-(2-cyanoethyl)-3-phenyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD06336100
• PubChem SID: 164289149
• PubChem CID: 2118118

CALCULATED PROPERTIES

• Acid pKa: 2.1370203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0987971
• LogD (pH = 7.4): -1.3434314
• Log P: 1.6073186
• Molar Refractivity: 91.5444 cm^3
• Polarizability: 30.99798 Å^3
• Polar Surface Area: 102.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%