3-[5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile

• ChemBase ID: 269135
• Molecular Formular: C7H6F3N3O
• Molecular Mass: 205.1372496
• Monoisotopic Mass: 205.04629649
• SMILES: c1(nn(c(c1)O)CCC#N)C(F)(F)F
• Canonical SMILES: N#CCCn1nc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O/c8-7(9,10)5-4-6(14)13(12-5)3-1-2-11/h4,14H,1,3H2
• InChIKey: QXWWEEBBAXGFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile
• IUPAC Traditional name: 3-[5-hydroxy-3-(trifluoromethyl)pyrazol-1-yl]propanenitrile
• Synonyms: 3-[5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanenitrile

Database IDs

• MDL Number: MFCD16817501
• PubChem SID: 164325045
• PubChem CID: 50990636

CALCULATED PROPERTIES

• Acid pKa: 6.4403276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1775987
• LogD (pH = 7.4): 0.31100115
• Log P: 1.2234753
• Molar Refractivity: 51.5606 cm^3
• Polarizability: 14.64761 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%