5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C25H22F2N2O3 — CID 5191018

About 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5191018) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 5191018
• Molecular Formula: C25H22F2N2O3
• Molecular Weight: 436.46 g/mol
• Exact Mass: 436.16
• IUPAC Name: 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CCOc1cccc2c1OC(c1ccc(F)c(F)c1)N1NC(c3cccc(OC)c3)=CC21
• InChI: InChI=1S/C25H22F2N2O3/c1-3-31-23-9-5-8-18-22-14-21(15-6-4-7-17(12-15)30-2)28-29(22)25(32-24(18)23)16-10-11-19(26)20(27)13-16/h4-14,22,25,28H,3H2,1-2H3
• InChIKey: XKOMQFLWIUPQLQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.46
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 5191018) is 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is CCOc1cccc2c1OC(c1ccc(F)c(F)c1)N1NC(c3cccc(OC)c3)=CC21.

What is the InChIKey of 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is XKOMQFLWIUPQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-3-31-23-9-5-8-18-22-14-21(15-6-4-7-17(12-15)30-2)28-29(22)25(32-24(18)23)16-10-11-19(26)20(27)13-16/h4-14,22,25,28H,3H2,1-2H3.

What are the key properties of 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?

5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 436.46 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluorophenyl)-7-ethoxy-2-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5191018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).