3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide

C21H17ClN4O3 — CID 126665940

IUPAC3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide
SMILESCc1noc2c(-c3cccc(C(N)=O)c3)nn(C(C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C21H17ClN4O3/c1-11-17-19(29-25-11)18(14-4-3-5-15(10-14)20(23)27)24-26(21(17)28)12(2)13-6-8-16(22)9-7-13/h3-10,12H,1-2H3,(H2,23,27)
InChIKeyBXNNAJFJYVLEKK-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.72
Rot. Bonds4

About 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide

3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide (PubChem CID 126665940) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide.

Molecular Properties

Compound Name3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide
PubChem CID126665940
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide
SMILESCc1noc2c(-c3cccc(C(N)=O)c3)nn(C(C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C21H17ClN4O3/c1-11-17-19(29-25-11)18(14-4-3-5-15(10-14)20(23)27)24-26(21(17)28)12(2)13-6-8-16(22)9-7-13/h3-10,12H,1-2H3,(H2,23,27)
InChIKeyBXNNAJFJYVLEKK-UHFFFAOYSA-N
XLogP3.72
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide with MolForge

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Related Compounds

5-[1-(4-chlorophenyl)ethyl]-3-methyl-7-pyrimidin-5-yl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666030
5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 137103843
7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666068
7-[2-amino-5-(trifluoromethyl)phenyl]-5-[1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666127
5-[1-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666107
3-[6-[2-(4-chlorophenyl)propylamino]pyridazin-3-yl]benzamide
CID 139323754
3-(5-chloro-2-pyridinyl)benzamide
CID 91358917
3-(2-methyl-3-pyridinyl)benzamide
CID 90167933
3-(2,5-dimethyl-3-pyridinyl)benzamide
CID 90320998
3-[7-chloro-1-(2,6-difluorophenyl)-4-oxo-5H-pyrazolo[4,5-c]pyridin-3-yl]benzamide
CID 137010651
2-[3-(4-chlorophenyl)phenyl]prop-2-enamide
CID 174399268
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-methyl-7-phenyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 11754159

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide?
The IUPAC name of 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide (CID 126665940) is 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide.
What is the SMILES notation for 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide?
The canonical SMILES for 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide is Cc1noc2c(-c3cccc(C(N)=O)c3)nn(C(C)c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide?
The InChIKey is BXNNAJFJYVLEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-11-17-19(29-25-11)18(14-4-3-5-15(10-14)20(23)27)24-26(21(17)28)12(2)13-6-8-16(22)9-7-13/h3-10,12H,1-2H3,(H2,23,27).
What are the key properties of 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide?
3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide has a molecular weight of 408.85 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-chlorophenyl)ethyl]-3-methyl-4-oxo-[1,2]oxazolo[4,5-d]pyridazin-7-yl]benzamide is sourced from PubChem (CID 126665940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).