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

• ChemBase ID: 234592
• Molecular Formular: C16H11FN4O2
• Molecular Mass: 310.2825432
• Monoisotopic Mass: 310.08660383
• SMILES: c1(c(nn(c1)CCC#N)c1ccc(cc1)F)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)F)/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C16H11FN4O2/c17-14-4-2-11(3-5-14)15-13(8-12(9-19)16(22)23)10-21(20-15)7-1-6-18/h2-5,8,10H,1,7H2,(H,22,23)/b12-8-
• InChIKey: UGQLJDVPIJONSQ-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357367
• PubChem SID: 164290502
• PubChem CID: 7063585

CALCULATED PROPERTIES

• Acid pKa: 1.3839426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.99030644
• LogD (pH = 7.4): -1.201458
• Log P: 1.6909508
• Molar Refractivity: 91.7608 cm^3
• Polarizability: 30.689304 Å^3
• Polar Surface Area: 102.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.554

Product Information

• Purity: 95%