4-amino-2-benzyl-1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 278072
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(c(=O)c(c(n1C)C)N)Cc1ccccc1
• Canonical SMILES: Nc1c(C)n(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C12H15N3O/c1-9-11(13)12(16)15(14(9)2)8-10-6-4-3-5-7-10/h3-7H,8,13H2,1-2H3
• InChIKey: FFKRFHFYHOPOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105961
• PubChem SID: 164333982
• PubChem CID: 43163629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.400587
• LogD (pH = 7.4): 0.40146998
• Log P: 0.40148124
• Molar Refractivity: 64.8767 cm^3
• Polarizability: 23.88247 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%