3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

C23H28ClF2N3O4Si — CID 66602460

About 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one

3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 66602460) has the molecular formula C23H28ClF2N3O4Si and a molecular weight of 512.03 g/mol. Its IUPAC name is 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 66602460
• Molecular Formula: C23H28ClF2N3O4Si
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.15
• IUPAC Name: 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
• SMILES: C[Si](C)(C)CCOCn1c(-c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C23H28ClF2N3O4Si/c1-34(2,3)9-8-31-13-29-16-11-27-28-22(30)19(16)20(24)21(29)15-6-7-17(33-23(25)26)18(10-15)32-12-14-4-5-14/h6-7,10-11,14,23H,4-5,8-9,12-13H2,1-3H3,(H,28,30)
• InChIKey: OMTKHBNHUXRTLJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 78.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one (CID 66602460) is 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is C[Si](C)(C)CCOCn1c(-c2ccc(OC(F)F)c(OCC3CC3)c2)c(Cl)c2c(=O)[nH]ncc21.

What is the InChIKey of 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is OMTKHBNHUXRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF2N3O4Si/c1-34(2,3)9-8-31-13-29-16-11-27-28-22(30)19(16)20(24)21(29)15-6-7-17(33-23(25)26)18(10-15)32-12-14-4-5-14/h6-7,10-11,14,23H,4-5,8-9,12-13H2,1-3H3,(H,28,30).

What are the key properties of 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one?

3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 512.03 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 66602460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).