4-[4-(hydroxymethyl)-1-methyl-1H-pyrazol-3-yl]benzonitrile

• ChemBase ID: 248564
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1(c(nn(c1)C)c1ccc(C#N)cc1)CO
• Canonical SMILES: OCc1cn(nc1c1ccc(cc1)C#N)C
• InChI: InChI=1S/C12H11N3O/c1-15-7-11(8-16)12(14-15)10-4-2-9(6-13)3-5-10/h2-5,7,16H,8H2,1H3
• InChIKey: HTFIXRFWCOYRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)-1-methyl-1H-pyrazol-3-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(hydroxymethyl)-1-methylpyrazol-3-yl]benzonitrile
• Synonyms: 4-[4-(hydroxymethyl)-1-methyl-1H-pyrazol-3-yl]benzonitrile

Database IDs

• PubChem SID: 164304474
• PubChem CID: 71758521

CALCULATED PROPERTIES

• Acid pKa: 14.908118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.522862
• LogD (pH = 7.4): 1.5229272
• Log P: 1.522928
• Molar Refractivity: 72.2631 cm^3
• Polarizability: 24.138103 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%