8-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dimethyl-7-(3-nitrophenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Basic information
- CAS
397275-54-6- Standard SMILES
Cc1c(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c(=O)n(-c2ccccc2)n1C- InChIKey
CTIWNVWWVIWTIS-UHFFFAOYSA-N- Molecular formula
- C26H22N8O5
- Average molar mass
- 526.5 g/mol
- Monoisotopic mass
- 526.17131583
Names & identifiers
- Preferred name
- 8-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dimethyl-7-(3-nitrophenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
- IUPAC
- 6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
- English name
- 8-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dimethyl-7-(3-nitrophenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
- Molecular formula
- C26H22N8O5
- Molecular weight
- 526.5
Names & synonyms
397275-54-68-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dimethyl-7-(3-nitrophenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dioneF0784-03488-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dimethyl-7-(3-nitrophenyl)-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione6-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dioneSMSSF-0060769AKOS0163562569,11-dimethyl-5-(1-methyl-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-(m-nitrophenyl)-2,5,7,9,11-pentaazatricyclo[6.4.0.0(2),]dodeca-1(8),3,6-triene-10,12-dione1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1,3-dimethyl-7-(3-nitrophenyl)- (9CI)
Database identifiers
- CAS
397275-54-6- PubChem CID
- 4420201
- EC Number
- 138-693-8
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Boiling point
- 648.6 · 648.6±65.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 8.9 · 8.90±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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