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

C7H9ClF3N3O2S — CID 107493091

IUPACN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(c1ccn[nH]1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C7H9ClF3N3O2S/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)
InChIKeyAUXGJYOAROABCV-UHFFFAOYSA-N
MW291.68 g/mol
LogP1.20
Rot. Bonds5

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

N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 107493091) has the molecular formula C7H9ClF3N3O2S and a molecular weight of 291.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
PubChem CID107493091
Molecular FormulaC7H9ClF3N3O2S
Molecular Weight291.68 g/mol
Exact Mass291.01
IUPAC NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(c1ccn[nH]1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C7H9ClF3N3O2S/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)
InChIKeyAUXGJYOAROABCV-UHFFFAOYSA-N
XLogP1.20
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 51.20
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

1H-pyrazole-3-sulfonamide
CID 17928041
N-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102691910
N-fluoro-1H-pyrazole-5-sulfonamide
CID 140446780
4-(chloromethyl)-N-ethyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 65754133
N-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-sulfonamide
CID 102690999
N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102691536
1-(1H-pyrazol-5-ylsulfonyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 102691873
N-butyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102692155
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102692168
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102692171
N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102692181
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide
CID 102692310

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide (CID 107493091) is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide is O=S(=O)(c1ccn[nH]1)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is AUXGJYOAROABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3O2S/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-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide?
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 291.68 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 107493091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).