4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline

C24H21Cl2N3O — CID 4558196

About 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline

4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline (PubChem CID 4558196) has the molecular formula C24H21Cl2N3O and a molecular weight of 438.36 g/mol. Its IUPAC name is 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
• PubChem CID: 4558196
• Molecular Formula: C24H21Cl2N3O
• Molecular Weight: 438.36 g/mol
• Exact Mass: 437.11
• IUPAC Name: 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(C2Oc3c(Cl)cc(Cl)cc3C3CC(c4ccccc4)=NN32)cc1
• InChI: InChI=1S/C24H21Cl2N3O/c1-28(2)18-10-8-16(9-11-18)24-29-22(14-21(27-29)15-6-4-3-5-7-15)19-12-17(25)13-20(26)23(19)30-24/h3-13,22,24H,14H2,1-2H3
• InChIKey: DDFODXNBWVAKQG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 28.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.36
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

The IUPAC name of 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline (CID 4558196) is 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline.

What is the SMILES notation for 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

The canonical SMILES for 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2Oc3c(Cl)cc(Cl)cc3C3CC(c4ccccc4)=NN32)cc1.

What is the InChIKey of 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

The InChIKey is DDFODXNBWVAKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O/c1-28(2)18-10-8-16(9-11-18)24-29-22(14-21(27-29)15-6-4-3-5-7-15)19-12-17(25)13-20(26)23(19)30-24/h3-13,22,24H,14H2,1-2H3.

What are the key properties of 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline?

4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline has a molecular weight of 438.36 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline is sourced from PubChem (CID 4558196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).