5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide

C12H11ClF3N3O2S — CID 3722896

IUPAC5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11ClF3N3O2S/c1-6-11(12(13)19(2)18-6)22(20,21)17-5-7-3-8(14)10(16)9(15)4-7/h3-4,17H,5H2,1-2H3
InChIKeyMTVBQKKPUWRGOS-UHFFFAOYSA-N
MW353.75 g/mol
LogP2.28
Rot. Bonds4

About 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide

5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide (PubChem CID 3722896) has the molecular formula C12H11ClF3N3O2S and a molecular weight of 353.75 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide
PubChem CID3722896
Molecular FormulaC12H11ClF3N3O2S
Molecular Weight353.75 g/mol
Exact Mass353.02
IUPAC Name5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11ClF3N3O2S/c1-6-11(12(13)19(2)18-6)22(20,21)17-5-7-3-8(14)10(16)9(15)4-7/h3-4,17H,5H2,1-2H3
InChIKeyMTVBQKKPUWRGOS-UHFFFAOYSA-N
XLogP2.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide (CID 3722896) is 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide?
The InChIKey is MTVBQKKPUWRGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2S/c1-6-11(12(13)19(2)18-6)22(20,21)17-5-7-3-8(14)10(16)9(15)4-7/h3-4,17H,5H2,1-2H3.
What are the key properties of 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide?
5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide has a molecular weight of 353.75 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 3722896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).