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

C17H13ClN4O3 — CID 108743396

IUPAC3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H13ClN4O3/c18-11-3-1-10(2-4-11)16-12-7-8-22(9-14(12)21-25-16)17(24)13-5-6-15(23)20-19-13/h1-6H,7-9H2,(H,20,23)
InChIKeyWXPAEEGJOJOICD-UHFFFAOYSA-N
MW356.77 g/mol
LogP2.28
Rot. Bonds2

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

3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one (PubChem CID 108743396) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one
PubChem CID108743396
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C17H13ClN4O3/c18-11-3-1-10(2-4-11)16-12-7-8-22(9-14(12)21-25-16)17(24)13-5-6-15(23)20-19-13/h1-6H,7-9H2,(H,20,23)
InChIKeyWXPAEEGJOJOICD-UHFFFAOYSA-N
XLogP2.28
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-N-[3-(diethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 3243805
5-(4-chlorophenyl)-N-cyclohexyl-3-isoxazolecarboxamide
CID 17252724
(3S,6S)-4-(5-(4-Chlorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 68158605
5-(4-Chlorophenyl)isoxazol-3-yl 4-methylpiperidyl ketone
CID 15988829
5-(3-Chlorophenyl)isoxazol-3-yl piperidyl ketone
CID 15988891
5-[3-[4-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one
CID 155524594
N-(4-chlorobenzyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3238315
5-(4-chlorophenyl)-N-(2-phenylethyl)-3-isoxazolecarboxamide
CID 3586466
5-[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,2-oxazol-5-yl]-1H-pyridin-2-one
CID 155524270
1-{[4-(2-Chlorophenyl)-5-methyl-1,2-oxazol-3-yl]carbonyl}piperidine-4-carboxamide
CID 879683
5-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-1,2-oxazole-3-carboxamide
CID 84256228
US10556914, Example 77
CID 126665898

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one (CID 108743396) is 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCc2c(noc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one?
The InChIKey is WXPAEEGJOJOICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-11-3-1-10(2-4-11)16-12-7-8-22(9-14(12)21-25-16)17(24)13-5-6-15(23)20-19-13/h1-6H,7-9H2,(H,20,23).
What are the key properties of 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one?
3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one has a molecular weight of 356.77 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 108743396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).