4-({7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
Basic information
- CAS
353507-28-5- Standard SMILES
CCN(CC)c1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)c([N+](=O)[O-])c2nonc12- InChIKey
MJJLPZYYONNMDS-UHFFFAOYSA-N- Molecular formula
- C21H23N7O4
- Average molar mass
- 437.5 g/mol
- Monoisotopic mass
- 437.18115224
Names & identifiers
- Preferred name
- 4-({7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
- IUPAC
- 4-[[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
- English name
- 4-({7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
- Molecular formula
- C21H23N7O4
- Molecular weight
- 437.45
Names & synonyms
4-({7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one353507-28-5SMR0001496594-{[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one4-(7-Diethylamino-4-nitro-benzo[1,2,5]oxadiazol-5-ylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol- 3-oneOprea1_244227MLS000559543MLS002584964STK834577AKOS0016398584-[[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-oneAN-604/13239023
Show more names
3H-Pyrazol-3-one, 4-[[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]-1,2-dihydro-1,5-dimethyl-2-phenyl-
SR-01000474703SR-01000474703-14-((7-(diethylamino)-4-nitrobenzo[c][1,2,5]oxadiazol-5-yl)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 747
Physicochemical properties
- Boiling point
- 606.9 · 606.9±65.0 °C(Predicted)
- Density
- 1.402 · 1.402±0.06 g/cm3(Predicted)
- pka
- 1.12 · 1.12±0.65(Predicted)
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Compound notes
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