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

• ChemBase ID: 234496
• Molecular Formular: C13H10ClN3O
• Molecular Mass: 259.691
• Monoisotopic Mass: 259.05123964
• SMILES: c1(c(nn(c1)CCC#N)c1ccc(cc1)Cl)C=O
• Canonical SMILES: N#CCCn1cc(c(n1)c1ccc(cc1)Cl)C=O
• InChI: InChI=1S/C13H10ClN3O/c14-12-4-2-10(3-5-12)13-11(9-18)8-17(16-13)7-1-6-15/h2-5,8-9H,1,7H2
• InChIKey: RXIOKFQYHVLPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02705847
• PubChem SID: 164290406
• PubChem CID: 2319445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5236473
• LogD (pH = 7.4): 2.523673
• Log P: 2.5236735
• Molar Refractivity: 80.8777 cm^3
• Polarizability: 27.215319 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%