tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C31H34ClIN7O2P — CID 156792325

About tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 156792325) has the molecular formula C31H34ClIN7O2P and a molecular weight of 729.99 g/mol. Its IUPAC name is tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 156792325
• Molecular Formula: C31H34ClIN7O2P
• Molecular Weight: 729.99 g/mol
• Exact Mass: 729.12
• IUPAC Name: tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: Cc1cc2c(cnn2PI)c(-c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c2C)c1Cl
• InChI: InChI=1S/C31H34ClIN7O2P/c1-17-9-24-22(14-35-40(24)43-33)26(27(17)32)25-18(2)39(36-28(25)19-7-8-23-20(10-19)13-34-37(23)6)21-11-31(12-21)15-38(16-31)29(41)42-30(3,4)5/h7-10,13-14,21,43H,11-12,15-16H2,1-6H3
• InChIKey: KALBLDFLYSOBOA-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 83.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.99
LogP ≤ 5	8.09
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 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 156792325) is tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1cc2c(cnn2PI)c(-c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)c2C)c1Cl.

What is the InChIKey of tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is KALBLDFLYSOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClIN7O2P/c1-17-9-24-22(14-35-40(24)43-33)26(27(17)32)25-18(2)39(36-28(25)19-7-8-23-20(10-19)13-34-37(23)6)21-11-31(12-21)15-38(16-31)29(41)42-30(3,4)5/h7-10,13-14,21,43H,11-12,15-16H2,1-6H3.

What are the key properties of tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 729.99 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156792325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).