5-amino-1-cyclohexyl-1H-pyrazol-3-ol

• ChemBase ID: 11339
• Molecular Formular: C9H15N3O
• Molecular Mass: 181.2349
• Monoisotopic Mass: 181.12151212
• SMILES: c1c(nn(c1N)C1CCCCC1)O
• Canonical SMILES: Nc1cc(nn1C1CCCCC1)O
• InChI: InChI=1S/C9H15N3O/c10-8-6-9(13)11-12(8)7-4-2-1-3-5-7/h6-7H,1-5,10H2,(H,11,13)
• InChIKey: WSKUESZJRGGBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-cyclohexyl-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-1-cyclohexylpyrazol-3-ol
• Synonyms: 5-Amino-1-cyclohexyl-1H-pyrazol-3-ol

Database IDs

• CAS Number: 436088-86-7
• MDL Number: MFCD02855448
• PubChem SID: 160974646
• PubChem CID: 740823

CALCULATED PROPERTIES

• Acid pKa: 8.537452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7508874
• LogD (pH = 7.4): 1.7216687
• Log P: 1.7516336
• Molar Refractivity: 62.2237 cm^3
• Polarizability: 19.12807 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