5-amino-1-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 256083
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: c1(cc(=O)[nH]n1C)N
• Canonical SMILES: Cn1c(N)cc(=O)[nH]1
• InChI: InChI=1S/C4H7N3O/c1-7-3(5)2-4(8)6-7/h2H,5H2,1H3,(H,6,8)
• InChIKey: IRPLFUJJHBGEAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686749
• PubChem SID: 164311993
• PubChem CID: 252198

CALCULATED PROPERTIES

• Acid pKa: 10.591653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3671507
• LogD (pH = 7.4): -1.3661996
• Log P: -1.3659347
• Molar Refractivity: 38.8594 cm^3
• Polarizability: 10.67154 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.207

Product Information

• Purity: 95%