3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride

C7H6ClF3N4O5S — CID 82913581

IUPAC3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride
SMILESO=C(Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1)NCC(F)(F)F
InChIInChI=1S/C7H6ClF3N4O5S/c8-21(19,20)4-1-14(13-6(4)15(17)18)2-5(16)12-3-7(9,10)11/h1H,2-3H2,(H,12,16)
InChIKeyBZKQCSGHIWUAFO-UHFFFAOYSA-N
MW350.66 g/mol
LogP0.40
Rot. Bonds5

About 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride

3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride (PubChem CID 82913581) has the molecular formula C7H6ClF3N4O5S and a molecular weight of 350.66 g/mol. Its IUPAC name is 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride
PubChem CID82913581
Molecular FormulaC7H6ClF3N4O5S
Molecular Weight350.66 g/mol
Exact Mass349.97
IUPAC Name3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride
SMILESO=C(Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1)NCC(F)(F)F
InChIInChI=1S/C7H6ClF3N4O5S/c8-21(19,20)4-1-14(13-6(4)15(17)18)2-5(16)12-3-7(9,10)11/h1H,2-3H2,(H,12,16)
InChIKeyBZKQCSGHIWUAFO-UHFFFAOYSA-N
XLogP0.40
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride (CID 82913581) is 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride is O=C(Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1)NCC(F)(F)F.
What is the InChIKey of 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride?
The InChIKey is BZKQCSGHIWUAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N4O5S/c8-21(19,20)4-1-14(13-6(4)15(17)18)2-5(16)12-3-7(9,10)11/h1H,2-3H2,(H,12,16).
What are the key properties of 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride?
3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride has a molecular weight of 350.66 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82913581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).