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

C7H7ClF3N3O5S — CID 113296457

IUPAC3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(CCOCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H7ClF3N3O5S/c8-20(17,18)5-3-13(12-6(5)14(15)16)1-2-19-4-7(9,10)11/h3H,1-2,4H2
InChIKeyHHKLLPOEFRSQBG-UHFFFAOYSA-N
MW337.66 g/mol
LogP1.30
Rot. Bonds6

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

3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride (PubChem CID 113296457) has the molecular formula C7H7ClF3N3O5S and a molecular weight of 337.66 g/mol. Its IUPAC name is 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
PubChem CID113296457
Molecular FormulaC7H7ClF3N3O5S
Molecular Weight337.66 g/mol
Exact Mass336.97
IUPAC Name3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
SMILESO=[N+]([O-])c1nn(CCOCC(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H7ClF3N3O5S/c8-20(17,18)5-3-13(12-6(5)14(15)16)1-2-19-4-7(9,10)11/h3H,1-2,4H2
InChIKeyHHKLLPOEFRSQBG-UHFFFAOYSA-N
XLogP1.30
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
CID 115371411
1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914828
1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
CID 115371473
6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid
CID 113296462
1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914301
1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914911
1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82929733
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914832
3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
CID 115371363
1-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371415
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride (CID 113296457) is 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride is O=[N+]([O-])c1nn(CCOCC(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
The InChIKey is HHKLLPOEFRSQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF3N3O5S/c8-20(17,18)5-3-13(12-6(5)14(15)16)1-2-19-4-7(9,10)11/h3H,1-2,4H2.
What are the key properties of 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride?
3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride has a molecular weight of 337.66 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 113296457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).