butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C28H31ClN6O2 — CID 175807460

About butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 175807460) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 175807460
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
• SMILES: CCCCOC(=O)N1CC2(CC(n3nc(-c4ccccn4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C28H31ClN6O2/c1-4-5-10-37-27(36)34-15-28(16-34)12-19(13-28)35-18(3)23(26(33-35)21-8-6-7-9-30-21)24-20-14-31-32-22(20)11-17(2)25(24)29/h6-9,11,14,19H,4-5,10,12-13,15-16H2,1-3H3,(H,31,32)
• InChIKey: XFKQDIVOIKTOEN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 175807460) is butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CCCCOC(=O)N1CC2(CC(n3nc(-c4ccccn4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

What is the InChIKey of butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

The InChIKey is XFKQDIVOIKTOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-4-5-10-37-27(36)34-15-28(16-34)12-19(13-28)35-18(3)23(26(33-35)21-8-6-7-9-30-21)24-20-14-31-32-22(20)11-17(2)25(24)29/h6-9,11,14,19H,4-5,10,12-13,15-16H2,1-3H3,(H,31,32).

What are the key properties of butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?

butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 519.05 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-methyl-3-pyridin-2-ylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175807460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).