3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine

C22H16ClN5O3 — CID 108777512

IUPAC3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine
SMILESO=[N+]([O-])c1cccc(-c2ccc(N3CCc4c(noc4-c4ccc(Cl)cc4)C3)nn2)c1
InChIInChI=1S/C22H16ClN5O3/c23-16-6-4-14(5-7-16)22-18-10-11-27(13-20(18)26-31-22)21-9-8-19(24-25-21)15-2-1-3-17(12-15)28(29)30/h1-9,12H,10-11,13H2
InChIKeyIMRKUNWFROVLGB-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.92
Rot. Bonds4

About 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine

3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine (PubChem CID 108777512) has the molecular formula C22H16ClN5O3 and a molecular weight of 433.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine
PubChem CID108777512
Molecular FormulaC22H16ClN5O3
Molecular Weight433.86 g/mol
Exact Mass433.09
IUPAC Name3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine
SMILESO=[N+]([O-])c1cccc(-c2ccc(N3CCc4c(noc4-c4ccc(Cl)cc4)C3)nn2)c1
InChIInChI=1S/C22H16ClN5O3/c23-16-6-4-14(5-7-16)22-18-10-11-27(13-20(18)26-31-22)21-9-8-19(24-25-21)15-2-1-3-17(12-15)28(29)30/h1-9,12H,10-11,13H2
InChIKeyIMRKUNWFROVLGB-UHFFFAOYSA-N
XLogP4.92
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine?
The IUPAC name of 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine (CID 108777512) is 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine?
The canonical SMILES for 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine is O=[N+]([O-])c1cccc(-c2ccc(N3CCc4c(noc4-c4ccc(Cl)cc4)C3)nn2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine?
The InChIKey is IMRKUNWFROVLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3/c23-16-6-4-14(5-7-16)22-18-10-11-27(13-20(18)26-31-22)21-9-8-19(24-25-21)15-2-1-3-17(12-15)28(29)30/h1-9,12H,10-11,13H2.
What are the key properties of 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine?
3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine has a molecular weight of 433.86 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[6-(3-nitrophenyl)pyridazin-3-yl]-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine is sourced from PubChem (CID 108777512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).