1-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 262635
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(c(nn(c1)C)c1ccc([N+](=O)[O-])cc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C11H9N3O3/c1-13-6-9(7-15)11(12-13)8-2-4-10(5-3-8)14(16)17/h2-7H,1H3
• InChIKey: BKLCGAXUHOFAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-methyl-3-(4-nitrophenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11180180
• PubChem SID: 164318545
• PubChem CID: 43141316

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.086645
• LogD (pH = 7.4): 2.0866678
• Log P: 2.086668
• Molar Refractivity: 73.6343 cm^3
• Polarizability: 23.617123 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.846

Product Information

• Purity: 95%