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

C18H18F3N5O3 — CID 155271981

IUPACN-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(c1nc(-c2cccc(CO)c2)no1)N(C)C(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C18H18F3N5O3/c1-10(16-22-15(24-29-16)12-6-4-5-11(7-12)9-27)25(2)17(28)13-8-14(18(19,20)21)23-26(13)3/h4-8,10,27H,9H2,1-3H3
InChIKeyIZLFLQVCONGKKR-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.81
Rot. Bonds5

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

N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155271981) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155271981
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC NameN-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(c1nc(-c2cccc(CO)c2)no1)N(C)C(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C18H18F3N5O3/c1-10(16-22-15(24-29-16)12-6-4-5-11(7-12)9-27)25(2)17(28)13-8-14(18(19,20)21)23-26(13)3/h4-8,10,27H,9H2,1-3H3
InChIKeyIZLFLQVCONGKKR-UHFFFAOYSA-N
XLogP2.81
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.81
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-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155271981) is N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(c1nc(-c2cccc(CO)c2)no1)N(C)C(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IZLFLQVCONGKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c1-10(16-22-15(24-29-16)12-6-4-5-11(7-12)9-27)25(2)17(28)13-8-14(18(19,20)21)23-26(13)3/h4-8,10,27H,9H2,1-3H3.
What are the key properties of N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.81, 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-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155271981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).