5-amino-1-tert-butyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 278107
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1(c(cc(=O)[nH]1)N)C(C)(C)C
• Canonical SMILES: CC(n1[nH]c(=O)cc1N)(C)C
• InChI: InChI=1S/C7H13N3O/c1-7(2,3)10-5(8)4-6(11)9-10/h4H,8H2,1-3H3,(H,9,11)
• InChIKey: BROXQDABYJKKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-amino-1-tert-butyl-2H-pyrazol-3-one
• Synonyms: 5-amino-1-tert-butyl-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• MDL Number: MFCD14607822
• PubChem SID: 164334017
• PubChem CID: 23497528

CALCULATED PROPERTIES

• Acid pKa: 10.6616335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3165238
• LogD (pH = 7.4): -0.31224722
• Log P: -0.31197506
• Molar Refractivity: 52.665 cm^3
• Polarizability: 16.153463 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.03

Product Information

• Purity: 95%