[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

C24H25ClN4O2 — CID 99744862

About [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone

[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 99744862) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 99744862
• Molecular Formula: C24H25ClN4O2
• Molecular Weight: 436.94 g/mol
• Exact Mass: 436.17
• IUPAC Name: [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)cc1
• InChI: InChI=1S/C24H25ClN4O2/c1-17-2-8-20(9-3-17)27-10-12-28(13-11-27)24(30)22-14-21-16-31-23(15-29(21)26-22)18-4-6-19(25)7-5-18/h2-9,14,23H,10-13,15-16H2,1H3/t23-/m0/s1
• InChIKey: FFXKXAOXGXGHFK-QHCPKHFHSA-N
• XLogP: 4.08
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.94
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone (CID 99744862) is [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)CC2)cc1.

What is the InChIKey of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is FFXKXAOXGXGHFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-17-2-8-20(9-3-17)27-10-12-28(13-11-27)24(30)22-14-21-16-31-23(15-29(21)26-22)18-4-6-19(25)7-5-18/h2-9,14,23H,10-13,15-16H2,1H3/t23-/m0/s1.

What are the key properties of [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone?

[(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 436.94 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 99744862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).