2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one

C37H57F2N5O6Si3 — CID 66602401

About 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602401) has the molecular formula C37H57F2N5O6Si3 and a molecular weight of 790.15 g/mol. Its IUPAC name is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 66602401
• Molecular Formula: C37H57F2N5O6Si3
• Molecular Weight: 790.15 g/mol
• Exact Mass: 789.36
• IUPAC Name: 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one
• SMILES: C[Si](C)(C)CCOCn1cc(-c2c(-c3ccc(OC(F)F)c(OC4CC4)c3)n(COCC[Si](C)(C)C)c3cnn(COCC[Si](C)(C)C)c(=O)c23)cn1
• InChI: InChI=1S/C37H57F2N5O6Si3/c1-51(2,3)17-14-46-24-42-23-28(21-40-42)33-34-30(22-41-44(36(34)45)26-48-16-19-53(7,8)9)43(25-47-15-18-52(4,5)6)35(33)27-10-13-31(50-37(38)39)32(20-27)49-29-11-12-29/h10,13,20-23,29,37H,11-12,14-19,24-26H2,1-9H3
• InChIKey: RMQBDRYUEMBFNY-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 103.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.15
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one (CID 66602401) is 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one is C[Si](C)(C)CCOCn1cc(-c2c(-c3ccc(OC(F)F)c(OC4CC4)c3)n(COCC[Si](C)(C)C)c3cnn(COCC[Si](C)(C)C)c(=O)c23)cn1.

What is the InChIKey of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is RMQBDRYUEMBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57F2N5O6Si3/c1-51(2,3)17-14-46-24-42-23-28(21-40-42)33-34-30(22-41-44(36(34)45)26-48-16-19-53(7,8)9)43(25-47-15-18-52(4,5)6)35(33)27-10-13-31(50-37(38)39)32(20-27)49-29-11-12-29/h10,13,20-23,29,37H,11-12,14-19,24-26H2,1-9H3.

What are the key properties of 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one?

2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 790.15 g/mol, XLogP of 8.81, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-1,5-bis(2-trimethylsilylethoxymethyl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).