4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

C31H34N8O5 — CID 170756155

About 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 170756155) has the molecular formula C31H34N8O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
• PubChem CID: 170756155
• Molecular Formula: C31H34N8O5
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.27
• IUPAC Name: 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
• SMILES: CC(c1nc(C2CN(C(=O)c3cnn(Cc4ccc(C(=O)O)cc4)c3)CC23CN(C=O)C3)no1)n1ccc(C2CCCC2)n1
• InChI: InChI=1S/C31H34N8O5/c1-20(39-11-10-26(34-39)22-4-2-3-5-22)28-33-27(35-44-28)25-15-37(18-31(25)16-36(17-31)19-40)29(41)24-12-32-38(14-24)13-21-6-8-23(9-7-21)30(42)43/h6-12,14,19-20,22,25H,2-5,13,15-18H2,1H3,(H,42,43)
• InChIKey: MMNSCMRLKMAIPS-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 152.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (CID 170756155) is 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is CC(c1nc(C2CN(C(=O)c3cnn(Cc4ccc(C(=O)O)cc4)c3)CC23CN(C=O)C3)no1)n1ccc(C2CCCC2)n1.

What is the InChIKey of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

The InChIKey is MMNSCMRLKMAIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O5/c1-20(39-11-10-26(34-39)22-4-2-3-5-22)28-33-27(35-44-28)25-15-37(18-31(25)16-36(17-31)19-40)29(41)24-12-32-38(14-24)13-21-6-8-23(9-7-21)30(42)43/h6-12,14,19-20,22,25H,2-5,13,15-18H2,1H3,(H,42,43).

What are the key properties of 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?

4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 598.66 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-formyl-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 170756155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).