3-amino-1-[1-(3,4-dichlorophenyl)ethyl]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 130301
• Molecular Formular: C11H11Cl2N3O
• Molecular Mass: 272.13054
• Monoisotopic Mass: 271.02791735
• SMILES: CC(c1cc(c(cc1)Cl)Cl)N1C(=O)CC(=N1)N
• Canonical SMILES: NC1=NN(C(=O)C1)C(c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)
• InChIKey: RLWRMIYXDPXIEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[1-(3,4-dichlorophenyl)ethyl]-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: muzolimine
• Synonyms: Muzolimine

Database IDs

• PubChem SID: 162224580
• PubChem CID: 41386
• ATC CODE: C03CD01
• KEGG ID: D05093
• Unique Ingredient Identifier: 07Z36289ZX
• Wikipedia Title: Muzolimine

CALCULATED PROPERTIES

• Acid pKa: 11.213899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1371253
• LogD (pH = 7.4): 2.1383946
• Log P: 2.1384783
• Molar Refractivity: 66.7491 cm^3
• Polarizability: 25.72372 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true