1-(4-nitrophenyl)-3-(pyrrolidin-1-yl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 138033
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1cc(ccc1N1C(=O)CC(=N1)N1CCCC1)[N+](=O)[O-]
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C13H14N4O3/c18-13-9-12(15-7-1-2-8-15)14-16(13)10-3-5-11(6-4-10)17(19)20/h3-6H,1-2,7-9H2
• InChIKey: GMXRVALYFNKUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3-(pyrrolidin-1-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(4-nitrophenyl)-5-(pyrrolidin-1-yl)-4H-pyrazol-3-one
• Synonyms: 1-(4-Nitrophenyl)-3-pyrrolidino-2-pyrazolin-5-one; 1-(4-硝基苯基)-3-(1-吡咯烷基)-5-吡唑酮

Database IDs

• CAS Number: 30818-17-8
• EC Number: 250-347-9
• MDL Number: MFCD00142557
• PubChem SID: 162232292; 24864565
• PubChem CID: 169200

CALCULATED PROPERTIES

• Acid pKa: 12.299814
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.332666
• LogD (pH = 7.4): 1.3326608
• Log P: 1.3326663
• Molar Refractivity: 72.8207 cm^3
• Polarizability: 26.745953 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-208 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H14N4O3