1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone

C17H15BrN4O2 — CID 170549818

About 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone

1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone (PubChem CID 170549818) has the molecular formula C17H15BrN4O2 and a molecular weight of 387.24 g/mol. Its IUPAC name is 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone
• PubChem CID: 170549818
• Molecular Formula: C17H15BrN4O2
• Molecular Weight: 387.24 g/mol
• Exact Mass: 386.04
• IUPAC Name: 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2Br)C1
• InChI: InChI=1S/C17H15BrN4O2/c1-9(23)22-7-10(8-22)16-15(18)12-6-13(20-21-17(12)19-16)11-4-2-3-5-14(11)24/h2-6,10,24H,7-8H2,1H3,(H,19,21)
• InChIKey: NMHDJPHIOVJBFE-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.24
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone (CID 170549818) is 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2[nH]c3nnc(-c4ccccc4O)cc3c2Br)C1.

What is the InChIKey of 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone?

The InChIKey is NMHDJPHIOVJBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2/c1-9(23)22-7-10(8-22)16-15(18)12-6-13(20-21-17(12)19-16)11-4-2-3-5-14(11)24/h2-6,10,24H,7-8H2,1H3,(H,19,21).

What are the key properties of 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone?

1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone has a molecular weight of 387.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-bromo-3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 170549818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).