Basic information
- CAS
1042072-20-7- Standard SMILES
O=C(C1CCCN1S(=O)(=O)c1ccc(Cl)cc1)n1cc(Sc2ccccc2[N+](=O)[O-])cn1- InChIKey
YRSMUPZXMMTZLO-UHFFFAOYSA-N- Molecular formula
- C20H17ClN4O5S2
- Average molar mass
- 493 g/mol
- Monoisotopic mass
- 492.0328897
Names & identifiers
- Preferred name
- 1-({1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinyl}carbonyl)-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole
- IUPAC
- [1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(2-nitrophenyl)sulfanylpyrazol-1-yl]methanone
- English name
- 1-({1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinyl}carbonyl)-4-[(2-nitrophenyl)sulfanyl]-1H-pyrazole
- Molecular formula
- C20H17ClN4O5S2
- Molecular weight
- 492.96
Names & synonyms
AKOS0244055951-({1-[(4-CHLOROPHENYL)SULFONYL]-2-PYRROLIDINYL}CARBONYL)-4-[(2-NITROPHENYL)SULFANYL]-1H-PYRAZOLEMethanone, [1-[(4-chlorophenyl)sulfonyl]-2-pyrrolidinyl][4-[(2-nitrophenyl)thio]-1H-pyrazol-1-yl]-
Database identifiers
- CAS
1042072-20-7- PubChem CID
- 4606358
- EC Number
- 122-724-7
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 797
Physicochemical properties
- Boiling point
- 676.526 · 676.526±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.574 · 1.574±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.691 · -1.691±0.10(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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