3-[3-(3-bromophenyl)-4-formyl-1H-pyrazol-1-yl]propanenitrile

• ChemBase ID: 235261
• Molecular Formular: C13H10BrN3O
• Molecular Mass: 304.142
• Monoisotopic Mass: 303.00072396
• SMILES: c1(c(nn(c1)CCC#N)c1cc(Br)ccc1)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1cccc(c1)Br)C=O
• InChI: InChI=1S/C13H10BrN3O/c14-12-4-1-3-10(7-12)13-11(9-18)8-17(16-13)6-2-5-15/h1,3-4,7-9H,2,6H2
• InChIKey: DXVQYIWQRFFGKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-bromophenyl)-4-formyl-1H-pyrazol-1-yl]propanenitrile
• IUPAC Traditional name: 3-[3-(3-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
• Synonyms: 3-[3-(3-bromophenyl)-4-formyl-1H-pyrazol-1-yl]propanenitrile

Database IDs

• MDL Number: MFCD06342003
• PubChem SID: 164291171
• PubChem CID: 2079428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6883569
• LogD (pH = 7.4): 2.6883812
• Log P: 2.6883814
• Molar Refractivity: 83.6957 cm^3
• Polarizability: 28.088045 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%