3-[4-formyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]propanenitrile

• ChemBase ID: 237455
• Molecular Formular: C11H9N3OS
• Molecular Mass: 231.27366
• Monoisotopic Mass: 231.04663292
• SMILES: c1(c(cn(n1)CCC#N)C=O)c1sccc1
• Canonical SMILES: N#CCCn1cc(c(n1)c1cccs1)C=O
• InChI: InChI=1S/C11H9N3OS/c12-4-2-5-14-7-9(8-15)11(13-14)10-3-1-6-16-10/h1,3,6-8H,2,5H2
• InChIKey: KSXNJXHRROPMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-formyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]propanenitrile
• IUPAC Traditional name: 3-[4-formyl-3-(thiophen-2-yl)pyrazol-1-yl]propanenitrile
• Synonyms: 3-(4-formyl-3-thien-2-yl-1H-pyrazol-1-yl)propanenitrile; 3-[4-formyl-3-(2-thienyl)-1H-pyrazol-1-yl]propanenitrile

Database IDs

• CAS Number: 372107-06-7
• MDL Number: MFCD01909803
• PubChem SID: 164293365
• PubChem CID: 1990367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6967711
• LogD (pH = 7.4): 1.6967767
• Log P: 1.6967769
• Molar Refractivity: 72.9628 cm^3
• Polarizability: 24.025171 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%