methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate

C24H25ClN4O4 — CID 67236113

About methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate

methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate (PubChem CID 67236113) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate
• PubChem CID: 67236113
• Molecular Formula: C24H25ClN4O4
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.16
• IUPAC Name: methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate
• SMILES: COC(=O)CCCCn1ncc2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc21
• InChI: InChI=1S/C24H25ClN4O4/c1-15(2)32-21-11-10-16(13-19(21)25)24-27-23(28-33-24)17-7-6-8-20-18(17)14-26-29(20)12-5-4-9-22(30)31-3/h6-8,10-11,13-15H,4-5,9,12H2,1-3H3
• InChIKey: VHOPTGQFELATKY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 92.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	5.54
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 methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate?

The IUPAC name of methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate (CID 67236113) is methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate?

The canonical SMILES for methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate is COC(=O)CCCCn1ncc2c(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)cccc21.

What is the InChIKey of methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate?

The InChIKey is VHOPTGQFELATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-15(2)32-21-11-10-16(13-19(21)25)24-27-23(28-33-24)17-7-6-8-20-18(17)14-26-29(20)12-5-4-9-22(30)31-3/h6-8,10-11,13-15H,4-5,9,12H2,1-3H3.

What are the key properties of methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate?

methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate has a molecular weight of 468.94 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indazol-1-yl]pentanoate is sourced from PubChem (CID 67236113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).