2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one

C21H24ClN5O3 — CID 146273002

IUPAC2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one
SMILESCOC1(C)CCN(c2cnn(Cc3c(-c4ccc(Cl)nc4)noc3C)c(=O)c2)CC1
InChIInChI=1S/C21H24ClN5O3/c1-14-17(20(25-30-14)15-4-5-18(22)23-11-15)13-27-19(28)10-16(12-24-27)26-8-6-21(2,29-3)7-9-26/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyQBSVBZPNEICKCL-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.31
Rot. Bonds5

About 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one

2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one (PubChem CID 146273002) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one
PubChem CID146273002
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one
SMILESCOC1(C)CCN(c2cnn(Cc3c(-c4ccc(Cl)nc4)noc3C)c(=O)c2)CC1
InChIInChI=1S/C21H24ClN5O3/c1-14-17(20(25-30-14)15-4-5-18(22)23-11-15)13-27-19(28)10-16(12-24-27)26-8-6-21(2,29-3)7-9-26/h4-5,10-12H,6-9,13H2,1-3H3
InChIKeyQBSVBZPNEICKCL-UHFFFAOYSA-N
XLogP3.31
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(2-methylmorpholin-4-yl)pyridazin-3-one
CID 146272718
2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(1-methylpyrazol-4-yl)pyridazin-3-one
CID 146273099
2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-[(8R)-8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl]pyridazin-3-one
CID 146275225
2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 146272909
2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridazin-3-one
CID 146273155
tert-butyl 2,6-dimethyl-4-[1-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]-6-oxopyridazin-4-yl]piperazine-1-carboxylate
CID 146273144
5-(8-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl)-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
CID 146272765
5-[7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
CID 146272626
5-[3-(2,2-difluoroethoxy)azetidin-1-yl]-2-[[5-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]methyl]pyridazin-3-one
CID 146272775
5-(6-methoxy-2-pyridinyl)-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
CID 146272736
5-(1-cyclopropylpyrazol-4-yl)-2-[[5-methyl-3-(6-methyl-3-pyridinyl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
CID 146273127
5-(7-fluoro-5-oxa-2-azaspiro[3.5]nonan-2-yl)-2-[[5-methyl-3-(6-methylpyridazin-3-yl)-1,2-oxazol-4-yl]methyl]pyridazin-3-one
CID 146272621

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one (CID 146273002) is 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one is COC1(C)CCN(c2cnn(Cc3c(-c4ccc(Cl)nc4)noc3C)c(=O)c2)CC1.
What is the InChIKey of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one?
The InChIKey is QBSVBZPNEICKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-14-17(20(25-30-14)15-4-5-18(22)23-11-15)13-27-19(28)10-16(12-24-27)26-8-6-21(2,29-3)7-9-26/h4-5,10-12H,6-9,13H2,1-3H3.
What are the key properties of 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one?
2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one has a molecular weight of 429.91 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-chloro-3-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methyl]-5-(4-methoxy-4-methylpiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 146273002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).