3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal

C19H15Cl2FN2O — CID 173371963

About 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal

3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (PubChem CID 173371963) has the molecular formula C19H15Cl2FN2O and a molecular weight of 377.25 g/mol. Its IUPAC name is 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.

Molecular Properties

• Compound Name: 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
• PubChem CID: 173371963
• Molecular Formula: C19H15Cl2FN2O
• Molecular Weight: 377.25 g/mol
• Exact Mass: 376.05
• IUPAC Name: 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
• SMILES: CC(C)c1c(C=CC=O)c(-c2ccc(F)cc2)nn2c(Cl)cc(Cl)c12
• InChI: InChI=1S/C19H15Cl2FN2O/c1-11(2)17-14(4-3-9-25)18(12-5-7-13(22)8-6-12)23-24-16(21)10-15(20)19(17)24/h3-11H,1-2H3
• InChIKey: MMRPIWNVEREPOR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 34.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.25
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?

The IUPAC name of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (CID 173371963) is 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.

What is the SMILES notation for 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?

The canonical SMILES for 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is CC(C)c1c(C=CC=O)c(-c2ccc(F)cc2)nn2c(Cl)cc(Cl)c12.

What is the InChIKey of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?

The InChIKey is MMRPIWNVEREPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O/c1-11(2)17-14(4-3-9-25)18(12-5-7-13(22)8-6-12)23-24-16(21)10-15(20)19(17)24/h3-11H,1-2H3.

What are the key properties of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?

3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal has a molecular weight of 377.25 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is sourced from PubChem (CID 173371963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).