5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide

C13H12ClF4N3O2S — CID 4982535

IUPAC5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H12ClF4N3O2S/c1-7-11(12(14)21(2)20-7)24(22,23)19-6-8-3-4-9(10(15)5-8)13(16,17)18/h3-5,19H,6H2,1-2H3
InChIKeyNXMPMOVEYNNPLD-UHFFFAOYSA-N
MW385.77 g/mol
LogP3.02
Rot. Bonds4

About 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide

5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 4982535) has the molecular formula C13H12ClF4N3O2S and a molecular weight of 385.77 g/mol. Its IUPAC name is 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID4982535
Molecular FormulaC13H12ClF4N3O2S
Molecular Weight385.77 g/mol
Exact Mass385.03
IUPAC Name5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C13H12ClF4N3O2S/c1-7-11(12(14)21(2)20-7)24(22,23)19-6-8-3-4-9(10(15)5-8)13(16,17)18/h3-5,19H,6H2,1-2H3
InChIKeyNXMPMOVEYNNPLD-UHFFFAOYSA-N
XLogP3.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 4982535) is 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NCc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is NXMPMOVEYNNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF4N3O2S/c1-7-11(12(14)21(2)20-7)24(22,23)19-6-8-3-4-9(10(15)5-8)13(16,17)18/h3-5,19H,6H2,1-2H3.
What are the key properties of 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide?
5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 385.77 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 4982535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).