3-amino-1-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 269016
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: N1=C(CC(=O)N1C)N
• Canonical SMILES: NC1=NN(C(=O)C1)C
• InChI: InChI=1S/C4H7N3O/c1-7-4(8)2-3(5)6-7/h2H2,1H3,(H2,5,6)
• InChIKey: XGKOIOPVLYCTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-amino-2-methyl-4H-pyrazol-3-one
• Synonyms: 3-amino-1-methyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD16817469
• PubChem SID: 164324926
• PubChem CID: 12441246

CALCULATED PROPERTIES

• Acid pKa: 11.237299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2123128
• LogD (pH = 7.4): -1.2107433
• Log P: -1.2106593
• Molar Refractivity: 28.1081 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.471

Product Information

• Purity: 95%