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

C19H20BrN3O3 — CID 10070616

IUPAC3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(COC)nn12
InChIInChI=1S/C19H20BrN3O3/c1-3-14-4-6-17-19(12-8-13(20)10-21-9-12)15(5-7-18(24)25)16(11-26-2)22-23(14)17/h4,6,8-10H,3,5,7,11H2,1-2H3,(H,24,25)
InChIKeyOSKTZCBYFJOCMH-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.88
Rot. Bonds7

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

3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (PubChem CID 10070616) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
PubChem CID10070616
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(COC)nn12
InChIInChI=1S/C19H20BrN3O3/c1-3-14-4-6-17-19(12-8-13(20)10-21-9-12)15(5-7-18(24)25)16(11-26-2)22-23(14)17/h4,6,8-10H,3,5,7,11H2,1-2H3,(H,24,25)
InChIKeyOSKTZCBYFJOCMH-UHFFFAOYSA-N
XLogP3.88
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (CID 10070616) is 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(COC)nn12.
What is the InChIKey of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The InChIKey is OSKTZCBYFJOCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-3-14-4-6-17-19(12-8-13(20)10-21-9-12)15(5-7-18(24)25)16(11-26-2)22-23(14)17/h4,6,8-10H,3,5,7,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid has a molecular weight of 418.29 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 10070616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).