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

• ChemBase ID: 231267
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c(cc(n1)C)N)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: Cc1nn(c(c1)N)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O2/c1-7-6-10(11)13(12-7)8-2-4-9(5-3-8)14(15)16/h2-6H,11H2,1H3
• InChIKey: TVXCGEBTCKIPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(4-nitrophenyl)pyrazol-3-amine
• Synonyms: 3-methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 16459-47-5
• MDL Number: MFCD00233473
• PubChem SID: 164287177
• PubChem CID: 786267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3789833
• LogD (pH = 7.4): 1.3906331
• Log P: 1.3907838
• Molar Refractivity: 60.2896 cm^3
• Polarizability: 22.177517 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Product Information

• Purity: 95%