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

C23H28IN5O2 — CID 164900393

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

tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 164900393) has the molecular formula C23H28IN5O2 and a molecular weight of 533.41 g/mol. Its IUPAC name is tert-butyl 6-[4-iodo-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-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 164900393
• Molecular Formula: C23H28IN5O2
• Molecular Weight: 533.41 g/mol
• Exact Mass: 533.13
• IUPAC Name: tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: Cc1c(I)c(-c2ccc3c(cnn3C)c2)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C23H28IN5O2/c1-14-19(24)20(15-6-7-18-16(8-15)11-25-27(18)5)26-29(14)17-9-23(10-17)12-28(13-23)21(30)31-22(2,3)4/h6-8,11,17H,9-10,12-13H2,1-5H3
• InChIKey: LRTSTUIBZPSAPG-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 65.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.41
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-iodo-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-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 164900393) is tert-butyl 6-[4-iodo-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-iodo-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-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is Cc1c(I)c(-c2ccc3c(cnn3C)c2)nn1C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is LRTSTUIBZPSAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28IN5O2/c1-14-19(24)20(15-6-7-18-16(8-15)11-25-27(18)5)26-29(14)17-9-23(10-17)12-28(13-23)21(30)31-22(2,3)4/h6-8,11,17H,9-10,12-13H2,1-5H3.

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

tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 533.41 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 164900393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).