1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide

C9H12BrF2N3O2S — CID 146571416

IUPAC1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1nn(/C(F)=C\Br)cc1F
InChIInChI=1S/C9H12BrF2N3O2S/c1-9(2,3)14-18(16,17)8-6(11)5-15(13-8)7(12)4-10/h4-5,14H,1-3H3/b7-4-
InChIKeyJPKSCUAQEJRHCI-DAXSKMNVSA-N
MW344.18 g/mol
LogP2.22
Rot. Bonds3

About 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide

1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide (PubChem CID 146571416) has the molecular formula C9H12BrF2N3O2S and a molecular weight of 344.18 g/mol. Its IUPAC name is 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide.

Molecular Properties

Compound Name1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide
PubChem CID146571416
Molecular FormulaC9H12BrF2N3O2S
Molecular Weight344.18 g/mol
Exact Mass342.98
IUPAC Name1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1nn(/C(F)=C\Br)cc1F
InChIInChI=1S/C9H12BrF2N3O2S/c1-9(2,3)14-18(16,17)8-6(11)5-15(13-8)7(12)4-10/h4-5,14H,1-3H3/b7-4-
InChIKeyJPKSCUAQEJRHCI-DAXSKMNVSA-N
XLogP2.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
The IUPAC name of 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide (CID 146571416) is 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide.
What is the SMILES notation for 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
The canonical SMILES for 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1nn(/C(F)=C\Br)cc1F.
What is the InChIKey of 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
The InChIKey is JPKSCUAQEJRHCI-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H12BrF2N3O2S/c1-9(2,3)14-18(16,17)8-6(11)5-15(13-8)7(12)4-10/h4-5,14H,1-3H3/b7-4-.
What are the key properties of 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide?
1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide has a molecular weight of 344.18 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-bromo-1-fluoroethenyl]-N-tert-butyl-4-fluoropyrazole-3-sulfonamide is sourced from PubChem (CID 146571416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).