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

• ChemBase ID: 236765
• Molecular Formular: C18H18N4O5
• Molecular Mass: 370.35932
• Monoisotopic Mass: 370.1277197
• SMILES: c1(c(nn(c1)CCC(=O)N)c1cc(c(cc1)OC)OC)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cn(nc1c1ccc(c(c1)OC)OC)CCC(=O)N)/C(=O)O
• InChI: InChI=1S/C18H18N4O5/c1-26-14-4-3-11(8-15(14)27-2)17-13(7-12(9-19)18(24)25)10-22(21-17)6-5-16(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,23)(H,24,25)/b12-7-
• InChIKey: JWTSCHAZXOZFLS-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358005
• PubChem SID: 164292675
• PubChem CID: 2513253

CALCULATED PROPERTIES

• Acid pKa: 1.3017291
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.3638885
• LogD (pH = 7.4): -2.5253742
• Log P: 0.27910054
• Molar Refractivity: 107.3137 cm^3
• Polarizability: 37.444317 Å^3
• Polar Surface Area: 140.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.499

Product Information

• Purity: 95%