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

• ChemBase ID: 11337
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1(c(cc(n1)O)N)C(CC)C
• Canonical SMILES: CC(n1nc(cc1N)O)CC
• InChI: InChI=1S/C7H13N3O/c1-3-5(2)10-6(8)4-7(11)9-10/h4-5H,3,8H2,1-2H3,(H,9,11)
• InChIKey: RXDUGOJOOXUICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(butan-2-yl)-1H-pyrazol-3-ol
• IUPAC Traditional name: 5-amino-1-(sec-butyl)pyrazol-3-ol
• Synonyms: 5-Amino-1-sec-butyl-1H-pyrazol-3-ol; 5-amino-1-(sec-butyl)-1H-pyrazol-3-ol

Database IDs

• CAS Number: 436088-85-6
• MDL Number: MFCD02855445
• PubChem SID: 160974644
• PubChem CID: 649343

CALCULATED PROPERTIES

• Acid pKa: 8.538292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2475207
• LogD (pH = 7.4): 1.2183594
• Log P: 1.2482685
• Molar Refractivity: 54.9009 cm^3
• Polarizability: 16.178118 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false