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

C17H16F3N5O3 — CID 155272341

IUPACN-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1
InChIInChI=1S/C17H16F3N5O3/c1-9(21-15(26)12-8-13(17(18,19)20)23-25(12)2)16-22-14(24-28-16)10-5-4-6-11(7-10)27-3/h4-9H,1-3H3,(H,21,26)/t9-/m0/s1
InChIKeyLMFNORFIPVRADV-VIFPVBQESA-N
MW395.34 g/mol
LogP2.99
Rot. Bonds5

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

N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155272341) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155272341
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC NameN-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1
InChIInChI=1S/C17H16F3N5O3/c1-9(21-15(26)12-8-13(17(18,19)20)23-25(12)2)16-22-14(24-28-16)10-5-4-6-11(7-10)27-3/h4-9H,1-3H3,(H,21,26)/t9-/m0/s1
InChIKeyLMFNORFIPVRADV-VIFPVBQESA-N
XLogP2.99
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155272341) is N-[(1S)-1-[3-(3-methoxyphenyl)-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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1cccc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)c1.
What is the InChIKey of N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LMFNORFIPVRADV-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-9(21-15(26)12-8-13(17(18,19)20)23-25(12)2)16-22-14(24-28-16)10-5-4-6-11(7-10)27-3/h4-9H,1-3H3,(H,21,26)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 395.34 g/mol, XLogP of 2.99, 5 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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155272341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).