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

C17H13F3N6O2 — CID 167186039

IUPACN-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C#N)c2)no1
InChIInChI=1S/C17H13F3N6O2/c1-9(22-15(27)12-7-13(17(18,19)20)24-26(12)2)16-23-14(25-28-16)11-5-3-4-10(6-11)8-21/h3-7,9H,1-2H3,(H,22,27)/t9-/m0/s1
InChIKeyKELUBYDBZAWQCZ-VIFPVBQESA-N
MW390.33 g/mol
LogP2.85
Rot. Bonds4

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

N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167186039) has the molecular formula C17H13F3N6O2 and a molecular weight of 390.33 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167186039
Molecular FormulaC17H13F3N6O2
Molecular Weight390.33 g/mol
Exact Mass390.11
IUPAC NameN-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C#N)c2)no1
InChIInChI=1S/C17H13F3N6O2/c1-9(22-15(27)12-7-13(17(18,19)20)24-26(12)2)16-23-14(25-28-16)11-5-3-4-10(6-11)8-21/h3-7,9H,1-2H3,(H,22,27)/t9-/m0/s1
InChIKeyKELUBYDBZAWQCZ-VIFPVBQESA-N
XLogP2.85
TPSA109.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[3-(2-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271905
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(difluoromethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 164846753
N-[1-[3-[2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272405
1-methyl-N-[(1S)-1-[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271847
N-[(1S)-1-[3-(2-cyclobutyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272367
N-[(1S)-1-[3-(2-cyclopropyloxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271733
N-[1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfonylethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167186084
N-[1-[3-(6-cyclopropylpyridazin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272292
3-(difluoromethyl)-N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 167186052
1-benzyl-3-(trifluoromethyl)-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 155272251
N-[(1S)-1-[3-(benzylamino)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 166099640
3-ethyl-1-methyl-N-[(1R)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 167186137

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 167186039) is N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C#N)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KELUBYDBZAWQCZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F3N6O2/c1-9(22-15(27)12-7-13(17(18,19)20)24-26(12)2)16-23-14(25-28-16)11-5-3-4-10(6-11)8-21/h3-7,9H,1-2H3,(H,22,27)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 390.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167186039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).