N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide

C7H9BrF3N3O2S — CID 107492994

IUPACN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(c1ccn[nH]1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C7H9BrF3N3O2S/c8-2-4-14(5-7(9,10)11)17(15,16)6-1-3-12-13-6/h1,3H,2,4-5H2,(H,12,13)
InChIKeyGQNJPVNDVLVRGD-UHFFFAOYSA-N
MW336.13 g/mol
LogP1.36
Rot. Bonds5

About N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide

N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 107492994) has the molecular formula C7H9BrF3N3O2S and a molecular weight of 336.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
PubChem CID107492994
Molecular FormulaC7H9BrF3N3O2S
Molecular Weight336.13 g/mol
Exact Mass334.96
IUPAC NameN-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(c1ccn[nH]1)N(CCBr)CC(F)(F)F
InChIInChI=1S/C7H9BrF3N3O2S/c8-2-4-14(5-7(9,10)11)17(15,16)6-1-3-12-13-6/h1,3H,2,4-5H2,(H,12,13)
InChIKeyGQNJPVNDVLVRGD-UHFFFAOYSA-N
XLogP1.36
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-piperidin-4-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102690607
N-(2-bromoethyl)-3,4-dichloro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492915
N-[3-(diethylamino)propyl]-N-ethyl-1H-pyrazole-5-sulfonamide
CID 102995753
N-(2-bromoethyl)-3,4-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492988
N-(2-aminoethyl)-N-propyl-1H-pyrazole-5-sulfonamide
CID 102690421
5-(trifluoromethylsulfonyl)-1H-pyrazole
CID 54057584
N-(2-bromoethyl)-4-chloro-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-5-sulfonamide
CID 114172631
N-(2-bromoethyl)-5-fluoro-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 107492981
N-(2-methoxyethyl)-N-(3-methoxypropyl)-1H-pyrazole-5-sulfonamide
CID 102692312
N-methyl-N-[2-(methylamino)ethyl]-1H-pyrazole-5-sulfonamide
CID 102691082
N-(2-bromoethyl)-2-pyridin-2-yl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 107492929
N-(2-bromoethyl)-5-fluoro-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107492914

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide (CID 107492994) is N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide is O=S(=O)(c1ccn[nH]1)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is GQNJPVNDVLVRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF3N3O2S/c8-2-4-14(5-7(9,10)11)17(15,16)6-1-3-12-13-6/h1,3H,2,4-5H2,(H,12,13).
What are the key properties of N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 336.13 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 107492994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).