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

• ChemBase ID: 236861
• Molecular Formular: C18H16F2N4O5
• Molecular Mass: 406.3402464
• Monoisotopic Mass: 406.10887607
• SMILES: c1(c(nn(c1)CCC(=O)N)c1cc(c(OC(F)F)cc1)OC)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cn(nc1c1ccc(c(c1)OC)OC(F)F)CCC(=O)N)/C(=O)O
• InChI: InChI=1S/C18H16F2N4O5/c1-28-14-7-10(2-3-13(14)29-18(19)20)16-12(6-11(8-21)17(26)27)9-24(23-16)5-4-15(22)25/h2-3,6-7,9,18H,4-5H2,1H3,(H2,22,25)(H,26,27)/b11-6-
• InChIKey: ROPWFTBFJZQRKT-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06359950
• PubChem SID: 164292771
• PubChem CID: 2529364

CALCULATED PROPERTIES

• Acid pKa: 1.2849531
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4424922
• LogD (pH = 7.4): -1.5987133
• Log P: 1.1995937
• Molar Refractivity: 107.3226 cm^3
• Polarizability: 37.019882 Å^3
• Polar Surface Area: 140.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%