5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole

C20H15ClF3N5O2 — CID 58538563

IUPAC5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OCC(F)(F)F)cc3)no2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClF3N5O2/c1-12-8-16(27-29(12)10-13-2-7-17(21)25-9-13)19-26-18(28-31-19)14-3-5-15(6-4-14)30-11-20(22,23)24/h2-9H,10-11H2,1H3
InChIKeyDCHQVJLXHLBCBA-UHFFFAOYSA-N
MW449.82 g/mol
LogP4.95
Rot. Bonds6

About 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole

5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 58538563) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID58538563
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(-c3ccc(OCC(F)(F)F)cc3)no2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C20H15ClF3N5O2/c1-12-8-16(27-29(12)10-13-2-7-17(21)25-9-13)19-26-18(28-31-19)14-3-5-15(6-4-14)30-11-20(22,23)24/h2-9H,10-11H2,1H3
InChIKeyDCHQVJLXHLBCBA-UHFFFAOYSA-N
XLogP4.95
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole (CID 58538563) is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole is Cc1cc(-c2nc(-c3ccc(OCC(F)(F)F)cc3)no2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is DCHQVJLXHLBCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c1-12-8-16(27-29(12)10-13-2-7-17(21)25-9-13)19-26-18(28-31-19)14-3-5-15(6-4-14)30-11-20(22,23)24/h2-9H,10-11H2,1H3.
What are the key properties of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 449.82 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 58538563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).