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

C18H18F3N5O3 — CID 164846758

IUPACN-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C18H18F3N5O3/c1-10-5-4-6-11(7-10)15-23-17(29-25-15)12(9-28-3)22-16(27)13-8-14(18(19,20)21)24-26(13)2/h4-8,12H,9H2,1-3H3,(H,22,27)
InChIKeyYQJCHLIVTIEMRM-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.91
Rot. Bonds6

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

N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 164846758) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID164846758
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC NameN-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C18H18F3N5O3/c1-10-5-4-6-11(7-10)15-23-17(29-25-15)12(9-28-3)22-16(27)13-8-14(18(19,20)21)24-26(13)2/h4-8,12H,9H2,1-3H3,(H,22,27)
InChIKeyYQJCHLIVTIEMRM-UHFFFAOYSA-N
XLogP2.91
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 164846758) is N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C)c2)no1.
What is the InChIKey of N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is YQJCHLIVTIEMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-10-5-4-6-11(7-10)15-23-17(29-25-15)12(9-28-3)22-16(27)13-8-14(18(19,20)21)24-26(13)2/h4-8,12H,9H2,1-3H3,(H,22,27).
What are the key properties of N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 164846758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).