1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H16F3N5O4S — CID 155271800

IUPAC1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(S(C)(=O)=O)c2)no1
InChIInChI=1S/C17H16F3N5O4S/c1-9(21-15(26)12-8-13(17(18,19)20)23-25(12)2)16-22-14(24-29-16)10-5-4-6-11(7-10)30(3,27)28/h4-9H,1-3H3,(H,21,26)
InChIKeyNCASZCCSIXTAEG-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.38
Rot. Bonds5

About 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155271800) has the molecular formula C17H16F3N5O4S and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155271800
Molecular FormulaC17H16F3N5O4S
Molecular Weight443.41 g/mol
Exact Mass443.09
IUPAC Name1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(S(C)(=O)=O)c2)no1
InChIInChI=1S/C17H16F3N5O4S/c1-9(21-15(26)12-8-13(17(18,19)20)23-25(12)2)16-22-14(24-29-16)10-5-4-6-11(7-10)30(3,27)28/h4-9H,1-3H3,(H,21,26)
InChIKeyNCASZCCSIXTAEG-UHFFFAOYSA-N
XLogP2.38
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155271800) is 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(S(C)(=O)=O)c2)no1.
What is the InChIKey of 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NCASZCCSIXTAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O4S/c1-9(21-15(26)12-8-13(17(18,19)20)23-25(12)2)16-22-14(24-29-16)10-5-4-6-11(7-10)30(3,27)28/h4-9H,1-3H3,(H,21,26).
What are the key properties of 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 443.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[3-(3-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155271800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).