3-(3-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264224
• Molecular Formular: C13H10BrN3O2
• Molecular Mass: 320.1414
• Monoisotopic Mass: 318.99563858
• SMILES: c1(c(nn(c1)CCC#N)c1cc(Br)ccc1)C(=O)O
• Canonical SMILES: N#CCCn1cc(c(n1)c1cccc(c1)Br)C(=O)O
• InChI: InChI=1S/C13H10BrN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)
• InChIKey: XOSCPOXWRVEGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(3-bromophenyl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
• Synonyms: 3-(3-bromophenyl)-1-(2-cyanoethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06359966
• PubChem SID: 164320134
• PubChem CID: 2529420

CALCULATED PROPERTIES

• Acid pKa: 3.3738286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51194036
• LogD (pH = 7.4): -0.7781503
• Log P: 2.633462
• Molar Refractivity: 84.3679 cm^3
• Polarizability: 28.590763 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%