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

• ChemBase ID: 11338
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c1c(nn(c1N)C1CCCC1)O
• Canonical SMILES: Nc1cc(nn1C1CCCC1)O
• InChI: InChI=1S/C8H13N3O/c9-7-5-8(12)10-11(7)6-3-1-2-4-6/h5-6H,1-4,9H2,(H,10,12)
• InChIKey: PLEUJIDJQYIEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-cyclopentyl-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-1-cyclopentylpyrazol-3-ol
• Synonyms: 5-Amino-1-cyclopentyl-1H-pyrazol-3-ol

Database IDs

• CAS Number: 436088-87-8
• MDL Number: MFCD02241043
• PubChem SID: 160974645
• PubChem CID: 801265

CALCULATED PROPERTIES

• Acid pKa: 8.537452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3063165
• LogD (pH = 7.4): 1.2768757
• Log P: 1.307065
• Molar Refractivity: 57.6227 cm^3
• Polarizability: 17.294077 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