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

• ChemBase ID: 236212
• Molecular Formular: C13H8BrN3O2
• Molecular Mass: 318.12552
• Monoisotopic Mass: 316.97998851
• SMILES: c1(/C=C(\C(=O)O)/C#N)c(n[nH]c1)c1cc(Br)ccc1
• Canonical SMILES: N#C/C(=C/c1c[nH]nc1c1cccc(c1)Br)/C(=O)O
• InChI: InChI=1S/C13H8BrN3O2/c14-11-3-1-2-8(5-11)12-10(7-16-17-12)4-9(6-15)13(18)19/h1-5,7H,(H,16,17)(H,18,19)/b9-4-
• InChIKey: OORPKZGJNPCQLH-WTKPLQERSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358058
• PubChem SID: 164292122
• PubChem CID: 2513508

CALCULATED PROPERTIES

• Acid pKa: 1.1553271
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37474716
• LogD (pH = 7.4): -0.4740845
• Log P: 2.0789657
• Molar Refractivity: 74.1879 cm^3
• Polarizability: 28.42298 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%