ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate

C32H39N5O3 — CID 58559208

About ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate

ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate (PubChem CID 58559208) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate
• PubChem CID: 58559208
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate
• SMILES: CCOC(=O)CCCCc1c(C)cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc1C
• InChI: InChI=1S/C32H39N5O3/c1-6-39-28(38)12-8-7-11-25-21(2)16-24(17-22(25)3)30-34-31(40-36-30)29-26-13-14-32(4,5)18-27(26)37(35-29)20-23-10-9-15-33-19-23/h9-10,15-17,19H,6-8,11-14,18,20H2,1-5H3
• InChIKey: TUJLJPBSNZQAIY-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 95.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate?

The IUPAC name of ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate (CID 58559208) is ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate.

What is the SMILES notation for ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate?

The canonical SMILES for ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate is CCOC(=O)CCCCc1c(C)cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc1C.

What is the InChIKey of ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate?

The InChIKey is TUJLJPBSNZQAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-6-39-28(38)12-8-7-11-25-21(2)16-24(17-22(25)3)30-34-31(40-36-30)29-26-13-14-32(4,5)18-27(26)37(35-29)20-23-10-9-15-33-19-23/h9-10,15-17,19H,6-8,11-14,18,20H2,1-5H3.

What are the key properties of ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate?

ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate has a molecular weight of 541.70 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]pentanoate is sourced from PubChem (CID 58559208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).