tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane

C24H36IN6O3P — CID 172573383

About tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane

tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane (PubChem CID 172573383) has the molecular formula C24H36IN6O3P and a molecular weight of 614.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane
• PubChem CID: 172573383
• Molecular Formula: C24H36IN6O3P
• Molecular Weight: 614.47 g/mol
• Exact Mass: 614.16
• IUPAC Name: tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane
• SMILES: C=Cc1nn(PI)c2cnc(-c3c(C)nn(C)c3O[C@H](C)CN(C)C(=O)OC(C)(C)C)cc12.CC
• InChI: InChI=1S/C22H30IN6O3P.C2H6/c1-9-16-15-10-17(24-11-18(15)29(26-16)33-23)19-14(3)25-28(8)20(19)31-13(2)12-27(7)21(30)32-22(4,5)6;1-2/h9-11,13,33H,1,12H2,2-8H3;1-2H3/t13-;/m1./s1
• InChIKey: IRIHRPDCGCIAHQ-BTQNPOSSSA-N
• XLogP: 6.24
• TPSA: 87.30 Ų
• 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	6.24
H-Bond Donors ≤ 5	0
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-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane?

The IUPAC name of tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane (CID 172573383) is tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane.

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

The canonical SMILES for tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane is C=Cc1nn(PI)c2cnc(-c3c(C)nn(C)c3O[C@H](C)CN(C)C(=O)OC(C)(C)C)cc12.CC.

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

The InChIKey is IRIHRPDCGCIAHQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C22H30IN6O3P.C2H6/c1-9-16-15-10-17(24-11-18(15)29(26-16)33-23)19-14(3)25-28(8)20(19)31-13(2)12-27(7)21(30)32-22(4,5)6;1-2/h9-11,13,33H,1,12H2,2-8H3;1-2H3/t13-;/m1./s1.

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

tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane has a molecular weight of 614.47 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[4-(3-ethenyl-1-iodophosphanylpyrazolo[3,4-c]pyridin-5-yl)-1,3-dimethylpyrazol-5-yl]oxypropyl]-N-methylcarbamate;ethane is sourced from PubChem (CID 172573383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).