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

• ChemBase ID: 235584
• Molecular Formular: C16H13BrN4O3
• Molecular Mass: 389.20342
• Monoisotopic Mass: 388.0171023
• SMILES: c1(c(nn(c1)CCC(=O)N)c1cc(Br)ccc1)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cn(nc1c1cccc(c1)Br)CCC(=O)N)/C(=O)O
• InChI: InChI=1S/C16H13BrN4O3/c17-13-3-1-2-10(7-13)15-12(6-11(8-18)16(23)24)9-21(20-15)5-4-14(19)22/h1-3,6-7,9H,4-5H2,(H2,19,22)(H,23,24)/b11-6-
• InChIKey: QVKSNNDFNVQWID-WDZFZDKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357853
• PubChem SID: 164291494
• PubChem CID: 2512562

CALCULATED PROPERTIES

• Acid pKa: 1.1969633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3208117
• LogD (pH = 7.4): -1.4419945
• Log P: 1.2677436
• Molar Refractivity: 102.0101 cm^3
• Polarizability: 35.196007 Å^3
• Polar Surface Area: 122.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%