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

C17H15F3N6O3 — CID 155271751

IUPACN-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(N)=O)c2)no1
InChIInChI=1S/C17H15F3N6O3/c1-8(22-15(28)11-7-12(17(18,19)20)24-26(11)2)16-23-14(25-29-16)10-5-3-4-9(6-10)13(21)27/h3-8H,1-2H3,(H2,21,27)(H,22,28)
InChIKeyNYPTYANTIFCRAD-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.08
Rot. Bonds5

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

N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155271751) has the molecular formula C17H15F3N6O3 and a molecular weight of 408.34 g/mol. Its IUPAC name is N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155271751
Molecular FormulaC17H15F3N6O3
Molecular Weight408.34 g/mol
Exact Mass408.12
IUPAC NameN-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(N)=O)c2)no1
InChIInChI=1S/C17H15F3N6O3/c1-8(22-15(28)11-7-12(17(18,19)20)24-26(11)2)16-23-14(25-29-16)10-5-3-4-9(6-10)13(21)27/h3-8H,1-2H3,(H2,21,27)(H,22,28)
InChIKeyNYPTYANTIFCRAD-UHFFFAOYSA-N
XLogP2.08
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155271751) is N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(N)=O)c2)no1.
What is the InChIKey of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NYPTYANTIFCRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3/c1-8(22-15(28)11-7-12(17(18,19)20)24-26(11)2)16-23-14(25-29-16)10-5-3-4-9(6-10)13(21)27/h3-8H,1-2H3,(H2,21,27)(H,22,28).
What are the key properties of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 408.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155271751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).