4-amino-2-(2,5-dimethylphenyl)-1,5-dimethyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 262090
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1(c(=O)c(c(n1C)C)N)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1n(C)c(c(c1=O)N)C)C
• InChI: InChI=1S/C13H17N3O/c1-8-5-6-9(2)11(7-8)16-13(17)12(14)10(3)15(16)4/h5-7H,14H2,1-4H3
• InChIKey: UNWSROYCSUMABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212339
• PubChem SID: 164318000
• PubChem CID: 43163624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3618052
• LogD (pH = 7.4): 1.3618093
• Log P: 1.3618094
• Molar Refractivity: 70.1241 cm^3
• Polarizability: 25.557259 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 20°C
• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%