1H-Pyrazole, 3-(ethylthio)-5-methyl-4-nitro-
Basic information
- CAS
76143-55-0- Standard SMILES
CCSc1n[nH]c(C)c1[N+](=O)[O-]- InChIKey
KLDQBNODHXWUBJ-UHFFFAOYSA-N- Molecular formula
- C6H9N3O2S
- Average molar mass
- 187.22 g/mol
- Monoisotopic mass
- 187.04154771
Names & identifiers
- Preferred name
- 1H-Pyrazole, 3-(ethylthio)-5-methyl-4-nitro-
- IUPAC
- 3-ethylsulfanyl-5-methyl-4-nitro-1H-pyrazole
Names & synonyms
1H-Pyrazole, 3-(ethylthio)-5-methyl-4-nitro-76143-55-0DTXSID702270003-(ethylsulfanyl)-5-methyl-4-nitro-1H-pyrazoleSR-01000473535SR-01000473535-1
Database identifiers
- CAS
76143-55-0- PubChem CID
- 153807
- DTXSID
DTXSID70227000
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
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Compound notes
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