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

C27H29ClN4O3 — CID 156589756

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

2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 156589756) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

• Compound Name: 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• PubChem CID: 156589756
• Molecular Formula: C27H29ClN4O3
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
• SMILES: CCCCOc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(Cl)cc5)oc4C)C=CN3N2)cc1
• InChI: InChI=1S/C27H29ClN4O3/c1-3-4-15-34-22-11-7-19(8-12-22)23-16-25-27(33)31(13-14-32(25)30-23)17-24-18(2)35-26(29-24)20-5-9-21(28)10-6-20/h5-14,23,25,30H,3-4,15-17H2,1-2H3
• InChIKey: GBDZTZJWIQOFIL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 70.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	5.62
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 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one?

The IUPAC name of 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one (CID 156589756) is 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one.

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

The canonical SMILES for 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is CCCCOc1ccc(C2CC3C(=O)N(Cc4nc(-c5ccc(Cl)cc5)oc4C)C=CN3N2)cc1.

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

The InChIKey is GBDZTZJWIQOFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-3-4-15-34-22-11-7-19(8-12-22)23-16-25-27(33)31(13-14-32(25)30-23)17-24-18(2)35-26(29-24)20-5-9-21(28)10-6-20/h5-14,23,25,30H,3-4,15-17H2,1-2H3.

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

2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 493.01 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butoxyphenyl)-5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 156589756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).