ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate

C17H13ClN2O3 — CID 4151545

IUPACethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ncccc12
InChIInChI=1S/C17H13ClN2O3/c1-2-23-17(22)13-10-15(20-14(13)4-3-9-19-20)16(21)11-5-7-12(18)8-6-11/h3-10H,2H2,1H3
InChIKeyNUJZASQATHRGCH-UHFFFAOYSA-N
MW328.76 g/mol
LogP3.40
Rot. Bonds4

About ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 4151545) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID4151545
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Nameethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ncccc12
InChIInChI=1S/C17H13ClN2O3/c1-2-23-17(22)13-10-15(20-14(13)4-3-9-19-20)16(21)11-5-7-12(18)8-6-11/h3-10H,2H2,1H3
InChIKeyNUJZASQATHRGCH-UHFFFAOYSA-N
XLogP3.40
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate (CID 4151545) is ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ncccc12.
What is the InChIKey of ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is NUJZASQATHRGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-2-23-17(22)13-10-15(20-14(13)4-3-9-19-20)16(21)11-5-7-12(18)8-6-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 328.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 4151545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).