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

• ChemBase ID: 35195
• Molecular Formular: C10H7N3O3
• Molecular Mass: 217.18088
• Monoisotopic Mass: 217.0487411
• SMILES: [N+](=O)(c1cc(c2c(c[nH]n2)C=O)ccc1)[O-]
• Canonical SMILES: O=Cc1c[nH]nc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N3O3/c14-6-8-5-11-12-10(8)7-2-1-3-9(4-7)13(15)16/h1-6H,(H,11,12)
• InChIKey: DNSRMBHWRSZMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05664577
• PubChem SID: 160998502
• PubChem CID: 776512

CALCULATED PROPERTIES

• Acid pKa: 12.667019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9629587
• LogD (pH = 7.4): 1.9629893
• Log P: 1.9629921
• Molar Refractivity: 58.4183 cm^3
• Polarizability: 21.859278 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false