[4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane

C22H26IN6P — CID 156845340

About [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane

[4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane (PubChem CID 156845340) has the molecular formula C22H26IN6P and a molecular weight of 532.37 g/mol. Its IUPAC name is [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane.

Molecular Properties

• Compound Name: [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane
• PubChem CID: 156845340
• Molecular Formula: C22H26IN6P
• Molecular Weight: 532.37 g/mol
• Exact Mass: 532.10
• IUPAC Name: [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane
• SMILES: Cc1c(-c2cnn(PI)c2)ccc(-c2ccc(N3CC4CN(C)CC4C3)nn2)c1C
• InChI: InChI=1S/C22H26IN6P/c1-14-15(2)20(5-4-19(14)16-8-24-29(13-16)30-23)21-6-7-22(26-25-21)28-11-17-9-27(3)10-18(17)12-28/h4-8,13,17-18,30H,9-12H2,1-3H3
• InChIKey: ZBMOHVASGFFNIV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.37
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane?

The IUPAC name of [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane (CID 156845340) is [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane.

What is the SMILES notation for [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane?

The canonical SMILES for [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane is Cc1c(-c2cnn(PI)c2)ccc(-c2ccc(N3CC4CN(C)CC4C3)nn2)c1C.

What is the InChIKey of [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane?

The InChIKey is ZBMOHVASGFFNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN6P/c1-14-15(2)20(5-4-19(14)16-8-24-29(13-16)30-23)21-6-7-22(26-25-21)28-11-17-9-27(3)10-18(17)12-28/h4-8,13,17-18,30H,9-12H2,1-3H3.

What are the key properties of [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane?

[4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane has a molecular weight of 532.37 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-dimethyl-4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridazin-3-yl]phenyl]pyrazol-1-yl]-iodophosphane is sourced from PubChem (CID 156845340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).