2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

C23H26ClN3O2 — CID 156590422

About 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one

2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 156590422) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 156590422
• Molecular Formula: C23H26ClN3O2
• Molecular Weight: 411.93 g/mol
• Exact Mass: 411.17
• IUPAC Name: 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCOc1ccc(C2CC3C(=O)N(Cc4ccccc4Cl)C=CN3N2)cc1
• InChI: InChI=1S/C23H26ClN3O2/c1-2-3-14-29-19-10-8-17(9-11-19)21-15-22-23(28)26(12-13-27(22)25-21)16-18-6-4-5-7-20(18)24/h4-13,21-22,25H,2-3,14-16H2,1H3
• InChIKey: BNEBYBUPEBLEJQ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.93
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 156590422) is 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

What is the SMILES notation for 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The canonical SMILES for 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is CCCCOc1ccc(C2CC3C(=O)N(Cc4ccccc4Cl)C=CN3N2)cc1.

What is the InChIKey of 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The InChIKey is BNEBYBUPEBLEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-2-3-14-29-19-10-8-17(9-11-19)21-15-22-23(28)26(12-13-27(22)25-21)16-18-6-4-5-7-20(18)24/h4-13,21-22,25H,2-3,14-16H2,1H3.

What are the key properties of 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 411.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-5-[(2-chlorophenyl)methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 156590422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).