5-amino-1-(propan-2-yl)-1H-pyrazol-3-ol

• ChemBase ID: 11336
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1(c(cc(n1)O)N)C(C)C
• Canonical SMILES: CC(n1nc(cc1N)O)C
• InChI: InChI=1S/C6H11N3O/c1-4(2)9-5(7)3-6(10)8-9/h3-4H,7H2,1-2H3,(H,8,10)
• InChIKey: FHPXLYGNSXYUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(propan-2-yl)-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-1-isopropylpyrazol-3-ol
• Synonyms: 5-Amino-1-isopropyl-1H-pyrazol-3-ol

Database IDs

• CAS Number: 78317-68-7
• MDL Number: MFCD02855443
• PubChem SID: 160974643
• PubChem CID: 801260

CALCULATED PROPERTIES

• Acid pKa: 8.539073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72499675
• LogD (pH = 7.4): 0.69588876
• Log P: 0.7257461
• Molar Refractivity: 50.3769 cm^3
• Polarizability: 14.346419 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false