3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide

C18H15F3N4O2S — CID 141166723

IUPAC3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide
SMILESCc1nn(C(N)=NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1-c1ccccc1
InChIInChI=1S/C18H15F3N4O2S/c1-12-16(13-5-3-2-4-6-13)11-25(23-12)17(22)24-28(26,27)15-9-7-14(8-10-15)18(19,20)21/h2-11H,1H3,(H2,22,24)
InChIKeyLPXAVFZRMOKUHK-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.43
Rot. Bonds3

About 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide

3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide (PubChem CID 141166723) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide.

Molecular Properties

Compound Name3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide
PubChem CID141166723
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide
SMILESCc1nn(C(N)=NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1-c1ccccc1
InChIInChI=1S/C18H15F3N4O2S/c1-12-16(13-5-3-2-4-6-13)11-25(23-12)17(22)24-28(26,27)15-9-7-14(8-10-15)18(19,20)21/h2-11H,1H3,(H2,22,24)
InChIKeyLPXAVFZRMOKUHK-UHFFFAOYSA-N
XLogP3.43
TPSA90.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide?
The IUPAC name of 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide (CID 141166723) is 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide.
What is the SMILES notation for 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide?
The canonical SMILES for 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide is Cc1nn(C(N)=NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1-c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide?
The InChIKey is LPXAVFZRMOKUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c1-12-16(13-5-3-2-4-6-13)11-25(23-12)17(22)24-28(26,27)15-9-7-14(8-10-15)18(19,20)21/h2-11H,1H3,(H2,22,24).
What are the key properties of 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide?
3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide has a molecular weight of 408.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-N'-[4-(trifluoromethyl)phenyl]sulfonylpyrazole-1-carboximidamide is sourced from PubChem (CID 141166723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).