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

C19H15ClFN5O2 — CID 58538808

IUPAC5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cc(C)n(Cc4ccc(Cl)nc4)n3)n2)cc1F
InChIInChI=1S/C19H15ClFN5O2/c1-11-7-15(24-26(11)10-12-3-6-17(20)22-9-12)19-23-18(25-28-19)13-4-5-16(27-2)14(21)8-13/h3-9H,10H2,1-2H3
InChIKeyFGHUFLXUNPHVQG-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.15
Rot. Bonds5

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

5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 58538808) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID58538808
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC Name5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(-c3cc(C)n(Cc4ccc(Cl)nc4)n3)n2)cc1F
InChIInChI=1S/C19H15ClFN5O2/c1-11-7-15(24-26(11)10-12-3-6-17(20)22-9-12)19-23-18(25-28-19)13-4-5-16(27-2)14(21)8-13/h3-9H,10H2,1-2H3
InChIKeyFGHUFLXUNPHVQG-UHFFFAOYSA-N
XLogP4.15
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.15
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-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole (CID 58538808) is 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(-c3cc(C)n(Cc4ccc(Cl)nc4)n3)n2)cc1F.
What is the InChIKey of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is FGHUFLXUNPHVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c1-11-7-15(24-26(11)10-12-3-6-17(20)22-9-12)19-23-18(25-28-19)13-4-5-16(27-2)14(21)8-13/h3-9H,10H2,1-2H3.
What are the key properties of 5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole?
5-[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 399.81 g/mol, XLogP of 4.15, 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-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 58538808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).