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

C18H15F3N6O2 — CID 155271978

IUPACN-[1-[3-[3-(cyanomethyl)phenyl]-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(CC#N)c2)no1
InChIInChI=1S/C18H15F3N6O2/c1-10(23-16(28)13-9-14(18(19,20)21)25-27(13)2)17-24-15(26-29-17)12-5-3-4-11(8-12)6-7-22/h3-5,8-10H,6H2,1-2H3,(H,23,28)
InChIKeyRTAIFARIQGHRKU-UHFFFAOYSA-N
MW404.35 g/mol
LogP3.05
Rot. Bonds5

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

N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155271978) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155271978
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC NameN-[1-[3-[3-(cyanomethyl)phenyl]-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(CC#N)c2)no1
InChIInChI=1S/C18H15F3N6O2/c1-10(23-16(28)13-9-14(18(19,20)21)25-27(13)2)17-24-15(26-29-17)12-5-3-4-11(8-12)6-7-22/h3-5,8-10H,6H2,1-2H3,(H,23,28)
InChIKeyRTAIFARIQGHRKU-UHFFFAOYSA-N
XLogP3.05
TPSA109.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155271978) is N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[3-[3-(cyanomethyl)phenyl]-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(CC#N)c2)no1.
What is the InChIKey of N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RTAIFARIQGHRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c1-10(23-16(28)13-9-14(18(19,20)21)25-27(13)2)17-24-15(26-29-17)12-5-3-4-11(8-12)6-7-22/h3-5,8-10H,6H2,1-2H3,(H,23,28).
What are the key properties of N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(cyanomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155271978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).