3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 76698
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: n1c(C)c(c(n1c1ccc(cc1)[N+](=O)[O-])N)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1ccccc1)N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H14N4O2/c1-11-15(12-5-3-2-4-6-12)16(17)19(18-11)13-7-9-14(10-8-13)20(21)22/h2-10H,17H2,1H3
• InChIKey: NGFAJVJDKJXIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(4-nitrophenyl)-4-phenylpyrazol-3-amine
• Synonyms: 3-Methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine; 5-Amino-3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD03768184
• PubChem SID: 162041602
• PubChem CID: 1263645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.032326
• LogD (pH = 7.4): 3.0379372
• Log P: 3.0380092
• Molar Refractivity: 85.4258 cm^3
• Polarizability: 33.115417 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant