1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C17H18F3N3O3S — CID 16738571

IUPAC1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H18F3N3O3S/c1-22-14(11-16(21-22)17(18,19)20)15(24)10-12-4-6-13(7-5-12)27(25,26)23-8-2-3-9-23/h4-7,11H,2-3,8-10H2,1H3
InChIKeyJJABJXVMCYLKIF-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.65
Rot. Bonds5

About 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 16738571) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID16738571
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCn1nc(C(F)(F)F)cc1C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H18F3N3O3S/c1-22-14(11-16(21-22)17(18,19)20)15(24)10-12-4-6-13(7-5-12)27(25,26)23-8-2-3-9-23/h4-7,11H,2-3,8-10H2,1H3
InChIKeyJJABJXVMCYLKIF-UHFFFAOYSA-N
XLogP2.65
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 16738571) is 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is Cn1nc(C(F)(F)F)cc1C(=O)Cc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is JJABJXVMCYLKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-22-14(11-16(21-22)17(18,19)20)15(24)10-12-4-6-13(7-5-12)27(25,26)23-8-2-3-9-23/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 401.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 16738571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).