(2Z)-3-[1-(2-carbamoylethyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enoic acid

• ChemBase ID: 235356
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: c1(c(nn(c1)CCC(=O)N)c1ccc(cc1)OC)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cn(nc1c1ccc(cc1)OC)CCC(=O)N)/C(=O)O
• InChI: InChI=1S/C17H16N4O4/c1-25-14-4-2-11(3-5-14)16-13(8-12(9-18)17(23)24)10-21(20-16)7-6-15(19)22/h2-5,8,10H,6-7H2,1H3,(H2,19,22)(H,23,24)/b12-8-
• InChIKey: GYDKKGONSIGLAV-WQLSENKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[1-(2-carbamoylethyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-cyanoprop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[1-(2-carbamoylethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
• Synonyms: (2Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-cyanoacrylic acid

Database IDs

• MDL Number: MFCD06357827
• PubChem SID: 164291266
• PubChem CID: 2512454

CALCULATED PROPERTIES

• Acid pKa: 1.4294454
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1325607
• LogD (pH = 7.4): -2.3662388
• Log P: 0.54771817
• Molar Refractivity: 100.8505 cm^3
• Polarizability: 34.90321 Å^3
• Polar Surface Area: 131.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.803

Product Information

• Purity: 95%