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

• ChemBase ID: 235252
• Molecular Formular: C16H13ClN4O3
• Molecular Mass: 344.75242
• Monoisotopic Mass: 344.06761798
• SMILES: c1(c(nn(c1)CCC(=O)N)c1ccc(cc1)Cl)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cn(nc1c1ccc(cc1)Cl)CCC(=O)N)/C(=O)O
• InChI: InChI=1S/C16H13ClN4O3/c17-13-3-1-10(2-4-13)15-12(7-11(8-18)16(23)24)9-21(20-15)6-5-14(19)22/h1-4,7,9H,5-6H2,(H2,19,22)(H,23,24)/b11-7-
• InChIKey: PHLMWWVJBZUKIX-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342004
• PubChem SID: 164291162
• PubChem CID: 2079432

CALCULATED PROPERTIES

• Acid pKa: 2.2249863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2797974
• LogD (pH = 7.4): -1.6023427
• Log P: 1.4420702
• Molar Refractivity: 99.1921 cm^3
• Polarizability: 34.272003 Å^3
• Polar Surface Area: 122.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%