4-amino-1-methyl-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 254047
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(c(=O)n(n(c1C(C)C)C)c1ccccc1)N
• Canonical SMILES: CC(c1c(N)c(=O)n(n1C)c1ccccc1)C
• InChI: InChI=1S/C13H17N3O/c1-9(2)12-11(14)13(17)16(15(12)3)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
• InChIKey: KFIPHSKGODIRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-methyl-2-phenyl-5-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-amino-5-isopropyl-1-methyl-2-phenylpyrazol-3-one
• Synonyms: 4-amino-5-isopropyl-1-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD09403626
• PubChem SID: 164309957
• PubChem CID: 17485411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2224516
• LogD (pH = 7.4): 1.2224617
• Log P: 1.2224618
• Molar Refractivity: 69.0373 cm^3
• Polarizability: 25.711367 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.063

Product Information

• Purity: 95%