1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide

C9H13BrF3N3O2S — CID 146571305

IUPAC1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1nn(C(F)(F)CBr)cc1F
InChIInChI=1S/C9H13BrF3N3O2S/c1-8(2,3)15-19(17,18)7-6(11)4-16(14-7)9(12,13)5-10/h4,15H,5H2,1-3H3
InChIKeyYLZQXVWGMGLCGQ-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.04
Rot. Bonds4

About 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide

1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide (PubChem CID 146571305) has the molecular formula C9H13BrF3N3O2S and a molecular weight of 364.19 g/mol. Its IUPAC name is 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide.

Molecular Properties

Compound Name1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide
PubChem CID146571305
Molecular FormulaC9H13BrF3N3O2S
Molecular Weight364.19 g/mol
Exact Mass362.99
IUPAC Name1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1nn(C(F)(F)CBr)cc1F
InChIInChI=1S/C9H13BrF3N3O2S/c1-8(2,3)15-19(17,18)7-6(11)4-16(14-7)9(12,13)5-10/h4,15H,5H2,1-3H3
InChIKeyYLZQXVWGMGLCGQ-UHFFFAOYSA-N
XLogP2.04
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
The IUPAC name of 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide (CID 146571305) is 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide.
What is the SMILES notation for 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
The canonical SMILES for 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1nn(C(F)(F)CBr)cc1F.
What is the InChIKey of 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
The InChIKey is YLZQXVWGMGLCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3N3O2S/c1-8(2,3)15-19(17,18)7-6(11)4-16(14-7)9(12,13)5-10/h4,15H,5H2,1-3H3.
What are the key properties of 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide has a molecular weight of 364.19 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1,1-difluoroethyl)-N-tert-butyl-4-fluoropyrazole-3-sulfonamide is sourced from PubChem (CID 146571305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).