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

C17H16F3N5O3 — CID 155272062

IUPACN-[1-[3-[3-(hydroxymethyl)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(CO)c2)no1
InChIInChI=1S/C17H16F3N5O3/c1-9(21-15(27)12-7-13(17(18,19)20)23-25(12)2)16-22-14(24-28-16)11-5-3-4-10(6-11)8-26/h3-7,9,26H,8H2,1-2H3,(H,21,27)
InChIKeyXOZQUYGOPYZAQX-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.47
Rot. Bonds5

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

N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155272062) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155272062
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC NameN-[1-[3-[3-(hydroxymethyl)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(CO)c2)no1
InChIInChI=1S/C17H16F3N5O3/c1-9(21-15(27)12-7-13(17(18,19)20)23-25(12)2)16-22-14(24-28-16)11-5-3-4-10(6-11)8-26/h3-7,9,26H,8H2,1-2H3,(H,21,27)
InChIKeyXOZQUYGOPYZAQX-UHFFFAOYSA-N
XLogP2.47
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.47
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-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155272062) is N-[1-[3-[3-(hydroxymethyl)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-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[3-[3-(hydroxymethyl)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(CO)c2)no1.
What is the InChIKey of N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XOZQUYGOPYZAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-9(21-15(27)12-7-13(17(18,19)20)23-25(12)2)16-22-14(24-28-16)11-5-3-4-10(6-11)8-26/h3-7,9,26H,8H2,1-2H3,(H,21,27).
What are the key properties of N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[3-[3-(hydroxymethyl)phenyl]-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 2.47, 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-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155272062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).