1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide

C13H14F3N3O2S — CID 35764474

IUPAC1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccccc2C(F)(F)F)cnn1C
InChIInChI=1S/C13H14F3N3O2S/c1-9-12(8-17-19(9)2)22(20,21)18-7-10-5-3-4-6-11(10)13(14,15)16/h3-6,8,18H,7H2,1-2H3
InChIKeyRXDIBXLUMLDXMN-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.23
Rot. Bonds4

About 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide

1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide (PubChem CID 35764474) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
PubChem CID35764474
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
SMILESCc1c(S(=O)(=O)NCc2ccccc2C(F)(F)F)cnn1C
InChIInChI=1S/C13H14F3N3O2S/c1-9-12(8-17-19(9)2)22(20,21)18-7-10-5-3-4-6-11(10)13(14,15)16/h3-6,8,18H,7H2,1-2H3
InChIKeyRXDIBXLUMLDXMN-UHFFFAOYSA-N
XLogP2.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide (CID 35764474) is 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide is Cc1c(S(=O)(=O)NCc2ccccc2C(F)(F)F)cnn1C.
What is the InChIKey of 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide?
The InChIKey is RXDIBXLUMLDXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-9-12(8-17-19(9)2)22(20,21)18-7-10-5-3-4-6-11(10)13(14,15)16/h3-6,8,18H,7H2,1-2H3.
What are the key properties of 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide?
1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide has a molecular weight of 333.34 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 35764474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).