Basic information
- CAS
245725-82-0- Standard SMILES
COc1c(Sc2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1- InChIKey
LLUJPKINUFWKIR-UHFFFAOYSA-N- Molecular formula
- C17H15N3O3S
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.08341252
Names & identifiers
- Preferred name
- 5-methoxy-3-methyl-4-[(4-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazole
- IUPAC
- 5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazole
Names & synonyms
245725-82-05-methoxy-3-methyl-4-[(4-nitrophenyl)sulfanyl]-1-phenyl-1H-pyrazole5-methoxy-3-methyl-4-((4-nitrophenyl)thio)-1-phenyl-1H-pyrazole5-methoxy-3-methyl-4-[(4-nitrophenyl)thio]-1-phenyl-1H-pyrazole5-methoxy-3-methyl-4-(4-nitrophenyl)sulfanyl-1-phenylpyrazoleAKOS001029050AB00685140-01AE-848/32077005SR-01000500033SR-01000500033-1F0755-01264-({4-nitrophenyl}sulfanyl)-5-methoxy-3-methyl-1-phenyl-1H-pyrazole
Database identifiers
- CAS
245725-82-0- PubChem CID
- 701765
- EC Number
- 164-016-0
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 420
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]
P264, P270, P301+P316, P321, P330, 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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