5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C19H13ClF3N5O3 — CID 58538784

IUPAC5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(Cl)[n+]([O-])c1
InChIInChI=1S/C19H13ClF3N5O3/c1-11-8-15(25-27(11)9-12-2-7-16(20)28(29)10-12)18-24-17(26-31-18)13-3-5-14(6-4-13)30-19(21,22)23/h2-8,10H,9H2,1H3
InChIKeyITMLATUEIQCXOW-UHFFFAOYSA-N
MW451.79 g/mol
LogP4.14
Rot. Bonds5

About 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 58538784) has the molecular formula C19H13ClF3N5O3 and a molecular weight of 451.79 g/mol. Its IUPAC name is 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID58538784
Molecular FormulaC19H13ClF3N5O3
Molecular Weight451.79 g/mol
Exact Mass451.07
IUPAC Name5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(Cl)[n+]([O-])c1
InChIInChI=1S/C19H13ClF3N5O3/c1-11-8-15(25-27(11)9-12-2-7-16(20)28(29)10-12)18-24-17(26-31-18)13-3-5-14(6-4-13)30-19(21,22)23/h2-8,10H,9H2,1H3
InChIKeyITMLATUEIQCXOW-UHFFFAOYSA-N
XLogP4.14
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 58538784) is 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccc(Cl)[n+]([O-])c1.
What is the InChIKey of 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is ITMLATUEIQCXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O3/c1-11-8-15(25-27(11)9-12-2-7-16(20)28(29)10-12)18-24-17(26-31-18)13-3-5-14(6-4-13)30-19(21,22)23/h2-8,10H,9H2,1H3.
What are the key properties of 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 451.79 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).