1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

C11H16F3N3O3S — CID 167772758

IUPAC1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCC(C)S(C)(=O)=O)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3S/c1-4-17-6-8(9(16-17)11(12,13)14)10(18)15-5-7(2)21(3,19)20/h6-7H,4-5H2,1-3H3,(H,15,18)
InChIKeyJTUJUXCNMZOJLS-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.08
Rot. Bonds5

About 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide

1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 167772758) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID167772758
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC Name1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NCC(C)S(C)(=O)=O)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O3S/c1-4-17-6-8(9(16-17)11(12,13)14)10(18)15-5-7(2)21(3,19)20/h6-7H,4-5H2,1-3H3,(H,15,18)
InChIKeyJTUJUXCNMZOJLS-UHFFFAOYSA-N
XLogP1.08
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 167772758) is 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is CCn1cc(C(=O)NCC(C)S(C)(=O)=O)c(C(F)(F)F)n1.
What is the InChIKey of 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JTUJUXCNMZOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c1-4-17-6-8(9(16-17)11(12,13)14)10(18)15-5-7(2)21(3,19)20/h6-7H,4-5H2,1-3H3,(H,15,18).
What are the key properties of 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 327.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methylsulfonylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 167772758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).