ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate

C21H24BrN3O3 — CID 68804304

IUPACethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1c(COC)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C21H24BrN3O3/c1-4-16-6-8-19-21(14-10-15(22)12-23-11-14)17(7-9-20(26)28-5-2)18(13-27-3)24-25(16)19/h6,8,10-12H,4-5,7,9,13H2,1-3H3
InChIKeyYNZGFTYWXISZKN-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.36
Rot. Bonds8

About ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate (PubChem CID 68804304) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
PubChem CID68804304
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Nameethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1c(COC)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C21H24BrN3O3/c1-4-16-6-8-19-21(14-10-15(22)12-23-11-14)17(7-9-20(26)28-5-2)18(13-27-3)24-25(16)19/h6,8,10-12H,4-5,7,9,13H2,1-3H3
InChIKeyYNZGFTYWXISZKN-UHFFFAOYSA-N
XLogP4.36
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68804183
methyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802635
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69308840
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69311577
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69307061
ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69306996
4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 69308192
ethyl 4-[2-(acetyloxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802736
3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 68804247
4-[7-ethyl-2-(methoxymethyl)-4-(5-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 68802349
5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(2-methylpropoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68802019
5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69306988

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate (CID 68804304) is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate is CCOC(=O)CCc1c(COC)nn2c(CC)ccc2c1-c1cncc(Br)c1.
What is the InChIKey of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The InChIKey is YNZGFTYWXISZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-4-16-6-8-19-21(14-10-15(22)12-23-11-14)17(7-9-20(26)28-5-2)18(13-27-3)24-25(16)19/h6,8,10-12H,4-5,7,9,13H2,1-3H3.
What are the key properties of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate has a molecular weight of 446.35 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate is sourced from PubChem (CID 68804304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).