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

• ChemBase ID: 92962
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1c(c2cc(ccc2)[N+](=O)[O-])ccn1C
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O2/c1-12-6-5-10(11-12)8-3-2-4-9(7-8)13(14)15/h2-7H,1H3
• InChIKey: AEXWKVVHYKZHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665958
• PubChem SID: 162079660
• PubChem CID: 609057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3740594
• LogD (pH = 7.4): 2.3741643
• Log P: 2.3741658
• Molar Refractivity: 67.0503 cm^3
• Polarizability: 21.698927 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant