ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate

C30H25ClN6O4 — CID 161371003

IUPACethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3)nc12.CCOC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIInChI=1S/C15H12ClN3O2.C15H13N3O2/c1-2-21-15(20)11-8-13(16)18-19-9-12(17-14(11)19)10-6-4-3-5-7-10;1-2-20-15(19)12-8-9-16-18-10-13(17-14(12)18)11-6-4-3-5-7-11/h3-9H,2H2,1H3;3-10H,2H2,1H3
InChIKeyVQLLWQJIEPQMHJ-UHFFFAOYSA-N
MW569.02 g/mol
LogP5.80
Rot. Bonds6

About ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate

ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate (PubChem CID 161371003) has the molecular formula C30H25ClN6O4 and a molecular weight of 569.02 g/mol. Its IUPAC name is ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate
PubChem CID161371003
Molecular FormulaC30H25ClN6O4
Molecular Weight569.02 g/mol
Exact Mass568.16
IUPAC Nameethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3)nc12.CCOC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIInChI=1S/C15H12ClN3O2.C15H13N3O2/c1-2-21-15(20)11-8-13(16)18-19-9-12(17-14(11)19)10-6-4-3-5-7-10;1-2-20-15(19)12-8-9-16-18-10-13(17-14(12)18)11-6-4-3-5-7-11/h3-9H,2H2,1H3;3-10H,2H2,1H3
InChIKeyVQLLWQJIEPQMHJ-UHFFFAOYSA-N
XLogP5.80
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate
CID 134551584
ethyl 2-phenylimidazo[1,2-a]pyridine-8-carboxylate;hydrobromide
CID 67768891
ethyl 7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 656076
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl imidazo[1,2-b]pyridazine-8-carboxylate
CID 139465945
2-phenylimidazo[1,2-b]pyridazine-6,8-dicarboxamide
CID 172825282
ethyl 2-(4-formylphenyl)imidazo[1,2-a]pyridine-8-carboxylate
CID 58208423
ethyl 2-amino-6-phenylpyridine-3-carboxylate
CID 1236695
ethane;ethyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 143874733
ethyl 4-chloro-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58859633
[2-(diethylamino)-2-oxoethyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46509351
ethyl 8-bromo-2-(3,5-dichlorophenyl)imidazo[1,2-b]pyridazine-7-carboxylate;ethyl 2-(3,5-dichlorophenyl)-8-oxo-5H-imidazo[1,2-b]pyridazine-7-carboxylate
CID 163938511

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate?
The IUPAC name of ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate (CID 161371003) is ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate is CCOC(=O)c1cc(Cl)nn2cc(-c3ccccc3)nc12.CCOC(=O)c1ccnn2cc(-c3ccccc3)nc12.
What is the InChIKey of ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate?
The InChIKey is VQLLWQJIEPQMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2.C15H13N3O2/c1-2-21-15(20)11-8-13(16)18-19-9-12(17-14(11)19)10-6-4-3-5-7-10;1-2-20-15(19)12-8-9-16-18-10-13(17-14(12)18)11-6-4-3-5-7-11/h3-9H,2H2,1H3;3-10H,2H2,1H3.
What are the key properties of ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate?
ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate has a molecular weight of 569.02 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-phenylimidazo[1,2-b]pyridazine-8-carboxylate;ethyl 2-phenylimidazo[1,2-b]pyridazine-8-carboxylate is sourced from PubChem (CID 161371003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).