ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate

C18H16Cl3N3O2 — CID 162494371

IUPACethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)c1cnn2c(Cl)c(-c3cc(Cl)cc(Cl)c3)nc2c1C(C)C
InChIInChI=1S/C18H16Cl3N3O2/c1-4-26-18(25)13-8-22-24-16(21)15(23-17(24)14(13)9(2)3)10-5-11(19)7-12(20)6-10/h5-9H,4H2,1-3H3
InChIKeyWBKGQWNPAYNYEJ-UHFFFAOYSA-N
MW412.70 g/mol
LogP5.66
Rot. Bonds4

About ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate

ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate (PubChem CID 162494371) has the molecular formula C18H16Cl3N3O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
PubChem CID162494371
Molecular FormulaC18H16Cl3N3O2
Molecular Weight412.70 g/mol
Exact Mass411.03
IUPAC Nameethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
SMILESCCOC(=O)c1cnn2c(Cl)c(-c3cc(Cl)cc(Cl)c3)nc2c1C(C)C
InChIInChI=1S/C18H16Cl3N3O2/c1-4-26-18(25)13-8-22-24-16(21)15(23-17(24)14(13)9(2)3)10-5-11(19)7-12(20)6-10/h5-9H,4H2,1-3H3
InChIKeyWBKGQWNPAYNYEJ-UHFFFAOYSA-N
XLogP5.66
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
The IUPAC name of ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate (CID 162494371) is ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate is CCOC(=O)c1cnn2c(Cl)c(-c3cc(Cl)cc(Cl)c3)nc2c1C(C)C.
What is the InChIKey of ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
The InChIKey is WBKGQWNPAYNYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2/c1-4-26-18(25)13-8-22-24-16(21)15(23-17(24)14(13)9(2)3)10-5-11(19)7-12(20)6-10/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate?
ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate has a molecular weight of 412.70 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-(3,5-dichlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate is sourced from PubChem (CID 162494371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).