tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane

C24H36IN6O3P — CID 172573327

About tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane

tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane (PubChem CID 172573327) has the molecular formula C24H36IN6O3P and a molecular weight of 614.47 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane
• PubChem CID: 172573327
• Molecular Formula: C24H36IN6O3P
• Molecular Weight: 614.47 g/mol
• Exact Mass: 614.16
• IUPAC Name: tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane
• SMILES: C=Cc1nn(PI)c2c(C)nc(-c3c(C)nn(C)c3OC(C)CNC(=O)OC(C)(C)C)cc12.CC
• InChI: InChI=1S/C22H30IN6O3P.C2H6/c1-9-16-15-10-17(25-14(4)19(15)29(27-16)33-23)18-13(3)26-28(8)20(18)31-12(2)11-24-21(30)32-22(5,6)7;1-2/h9-10,12,33H,1,11H2,2-8H3,(H,24,30);1-2H3
• InChIKey: IAHNTCXLHVSGFK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.47
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane (CID 172573327) is tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane is C=Cc1nn(PI)c2c(C)nc(-c3c(C)nn(C)c3OC(C)CNC(=O)OC(C)(C)C)cc12.CC.

What is the InChIKey of tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane?

The InChIKey is IAHNTCXLHVSGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30IN6O3P.C2H6/c1-9-16-15-10-17(25-14(4)19(15)29(27-16)33-23)18-13(3)26-28(8)20(18)31-12(2)11-24-21(30)32-22(5,6)7;1-2/h9-10,12,33H,1,11H2,2-8H3,(H,24,30);1-2H3.

What are the key properties of tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane?

tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane has a molecular weight of 614.47 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(3-ethenyl-1-iodophosphanyl-7-methylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]carbamate;ethane is sourced from PubChem (CID 172573327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).