1-(2-bromobenzoyl)-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
Basic information
- CAS
301160-50-9- Standard SMILES
Cc1nn(C(=O)c2ccccc2Br)c(C)c1Sc1ccccc1- InChIKey
FVKMJTIZTHJLPL-UHFFFAOYSA-N- Molecular formula
- C18H15BrN2OS
- Average molar mass
- 387.3 g/mol
- Monoisotopic mass
- 386.00885
Names & identifiers
- Preferred name
- 1-(2-bromobenzoyl)-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
- IUPAC
- (2-bromophenyl)-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
Names & synonyms
301160-50-91-(2-bromobenzoyl)-3,5-dimethyl-4-(phenylthio)-1H-pyrazole(2-bromophenyl)-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone(2-bromophenyl)(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)methanoneAKOS001036793UPCMLD0ENAT0501-1814:001EU-0039414SR-01000443875SR-01000443875-1F0755-0016(2-bromophenyl)[3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazol-1-yl]methanone
Database identifiers
- CAS
301160-50-9- PubChem CID
- 986472
- EC Number
- 169-121-5
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 416
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, P273, 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%)
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Related reactions
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Compound notes
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