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

C17H16F3N5O4 — CID 167186151

IUPACN-[1-[3-[3-(dihydroxymethyl)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(C(O)O)c2)no1
InChIInChI=1S/C17H16F3N5O4/c1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8,16,27-28H,1-2H3,(H,21,26)
InChIKeyRNUJKPYNJUOBBO-UHFFFAOYSA-N
MW411.34 g/mol
LogP1.96
Rot. Bonds5

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

N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167186151) has the molecular formula C17H16F3N5O4 and a molecular weight of 411.34 g/mol. Its IUPAC name is N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167186151
Molecular FormulaC17H16F3N5O4
Molecular Weight411.34 g/mol
Exact Mass411.12
IUPAC NameN-[1-[3-[3-(dihydroxymethyl)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(C(O)O)c2)no1
InChIInChI=1S/C17H16F3N5O4/c1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8,16,27-28H,1-2H3,(H,21,26)
InChIKeyRNUJKPYNJUOBBO-UHFFFAOYSA-N
XLogP1.96
TPSA126.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 167186151) is N-[1-[3-[3-(dihydroxymethyl)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-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[3-[3-(dihydroxymethyl)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(C(O)O)c2)no1.
What is the InChIKey of N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is RNUJKPYNJUOBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O4/c1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8,16,27-28H,1-2H3,(H,21,26).
What are the key properties of N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 411.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167186151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).