ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate

C23H20ClN3O2 — CID 68804870

IUPACethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccn2)nn2c(CC)ccc2c1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClN3O2/c1-3-17-11-12-19-20(15-8-7-9-16(24)14-15)21(23(28)29-4-2)22(26-27(17)19)18-10-5-6-13-25-18/h5-14H,3-4H2,1-2H3
InChIKeyALJQDHUAKSWPMG-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.46
Rot. Bonds5

About ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 68804870) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID68804870
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Nameethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccn2)nn2c(CC)ccc2c1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClN3O2/c1-3-17-11-12-19-20(15-8-7-9-16(24)14-15)21(23(28)29-4-2)22(26-27(17)19)18-10-5-6-13-25-18/h5-14H,3-4H2,1-2H3
InChIKeyALJQDHUAKSWPMG-UHFFFAOYSA-N
XLogP5.46
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate (CID 68804870) is ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c(-c2ccccn2)nn2c(CC)ccc2c1-c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is ALJQDHUAKSWPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-3-17-11-12-19-20(15-8-7-9-16(24)14-15)21(23(28)29-4-2)22(26-27(17)19)18-10-5-6-13-25-18/h5-14H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 405.89 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 68804870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).