ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate

C17H22ClN3O2 — CID 90461897

IUPACethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C(C)C2CCNCC2)n2ncccc12
InChIInChI=1S/C17H22ClN3O2/c1-3-23-17(22)14-13-5-4-8-20-21(13)16(15(14)18)11(2)12-6-9-19-10-7-12/h4-5,8,11-12,19H,3,6-7,9-10H2,1-2H3
InChIKeyNMTXNASZDYCVSX-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.27
Rot. Bonds4

About ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 90461897) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID90461897
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nameethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C(C)C2CCNCC2)n2ncccc12
InChIInChI=1S/C17H22ClN3O2/c1-3-23-17(22)14-13-5-4-8-20-21(13)16(15(14)18)11(2)12-6-9-19-10-7-12/h4-5,8,11-12,19H,3,6-7,9-10H2,1-2H3
InChIKeyNMTXNASZDYCVSX-UHFFFAOYSA-N
XLogP3.27
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate (CID 90461897) is ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1c(Cl)c(C(C)C2CCNCC2)n2ncccc12.
What is the InChIKey of ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is NMTXNASZDYCVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-3-23-17(22)14-13-5-4-8-20-21(13)16(15(14)18)11(2)12-6-9-19-10-7-12/h4-5,8,11-12,19H,3,6-7,9-10H2,1-2H3.
What are the key properties of ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 335.84 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-7-(1-piperidin-4-ylethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 90461897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).