5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide

C13H14F3N3O3S — CID 23050861

IUPAC5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide
SMILESCC1(C)CC=NN1C(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3S/c1-12(2)7-8-17-19(12)11(20)18-23(21,22)10-6-4-3-5-9(10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,18,20)
InChIKeyWVFDEMUEFRCRPK-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.57
Rot. Bonds2

About 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide

5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide (PubChem CID 23050861) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide
PubChem CID23050861
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide
SMILESCC1(C)CC=NN1C(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3S/c1-12(2)7-8-17-19(12)11(20)18-23(21,22)10-6-4-3-5-9(10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,18,20)
InChIKeyWVFDEMUEFRCRPK-UHFFFAOYSA-N
XLogP2.57
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide?
The IUPAC name of 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide (CID 23050861) is 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide is CC1(C)CC=NN1C(=O)NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide?
The InChIKey is WVFDEMUEFRCRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-12(2)7-8-17-19(12)11(20)18-23(21,22)10-6-4-3-5-9(10)13(14,15)16/h3-6,8H,7H2,1-2H3,(H,18,20).
What are the key properties of 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide?
5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide has a molecular weight of 349.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 23050861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).