5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

C31H39FN6O2Si — CID 163289176

About 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one

5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 163289176) has the molecular formula C31H39FN6O2Si and a molecular weight of 574.78 g/mol. Its IUPAC name is 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

• Compound Name: 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
• PubChem CID: 163289176
• Molecular Formula: C31H39FN6O2Si
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.29
• IUPAC Name: 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one
• SMILES: CN1CCN(c2ccc(-c3nn(COCC[Si](C)(C)C)c4cc(=O)n(-c5c(F)cccc5C5CC5)nc34)cc2)CC1
• InChI: InChI=1S/C31H39FN6O2Si/c1-35-14-16-36(17-15-35)24-12-10-23(11-13-24)29-30-27(37(33-29)21-40-18-19-41(2,3)4)20-28(39)38(34-30)31-25(22-8-9-22)6-5-7-26(31)32/h5-7,10-13,20,22H,8-9,14-19,21H2,1-4H3
• InChIKey: PICAQVMBDFXPEH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 68.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?

The IUPAC name of 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one (CID 163289176) is 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one.

What is the SMILES notation for 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?

The canonical SMILES for 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is CN1CCN(c2ccc(-c3nn(COCC[Si](C)(C)C)c4cc(=O)n(-c5c(F)cccc5C5CC5)nc34)cc2)CC1.

What is the InChIKey of 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?

The InChIKey is PICAQVMBDFXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2Si/c1-35-14-16-36(17-15-35)24-12-10-23(11-13-24)29-30-27(37(33-29)21-40-18-19-41(2,3)4)20-28(39)38(34-30)31-25(22-8-9-22)6-5-7-26(31)32/h5-7,10-13,20,22H,8-9,14-19,21H2,1-4H3.

What are the key properties of 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one?

5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 574.78 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropyl-6-fluorophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 163289176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).