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

• ChemBase ID: 236540
• Molecular Formular: C16H13BrN4O3
• Molecular Mass: 389.20342
• Monoisotopic Mass: 388.0171023
• SMILES: c1(c(nn(c1)CCC(=O)N)c1ccc(cc1)Br)/C=C(\C(=O)O)/C#N
• Canonical SMILES: N#C/C(=C/c1cn(nc1c1ccc(cc1)Br)CCC(=O)N)/C(=O)O
• InChI: InChI=1S/C16H13BrN4O3/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: BDLNALUQJNZQQE-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358039
• PubChem SID: 164292450
• PubChem CID: 2513412

CALCULATED PROPERTIES

• Acid pKa: 1.2091182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3194617
• LogD (pH = 7.4): -1.441972
• Log P: 1.263125
• Molar Refractivity: 102.0101 cm^3
• Polarizability: 35.19514 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%