3-(3-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)propanenitrile

• ChemBase ID: 237399
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: c1(c(n[nH]c1O)C(C)(C)C)CCC#N
• Canonical SMILES: N#CCCc1c(O)[nH]nc1C(C)(C)C
• InChI: InChI=1S/C10H15N3O/c1-10(2,3)8-7(5-4-6-11)9(14)13-12-8/h4-5H2,1-3H3,(H2,12,13,14)
• InChIKey: SVQSFJKADWCDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)propanenitrile
• IUPAC Traditional name: 3-(3-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)propanenitrile
• Synonyms: 3-(3-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)propanenitrile

Database IDs

• MDL Number: MFCD22369944
• PubChem SID: 164293309
• PubChem CID: 71755925

CALCULATED PROPERTIES

• Acid pKa: 4.77469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3858004
• LogD (pH = 7.4): 0.55231297
• Log P: 2.0459056
• Molar Refractivity: 54.1614 cm^3
• Polarizability: 20.403727 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.252

Product Information

• Purity: 95%