4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol

C23H19ClN2O4 — CID 135686106

About 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol

4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (PubChem CID 135686106) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• PubChem CID: 135686106
• Molecular Formula: C23H19ClN2O4
• Molecular Weight: 422.87 g/mol
• Exact Mass: 422.10
• IUPAC Name: 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
• SMILES: COc1cc(C2Oc3ccccc3C3CC(c4cc(Cl)ccc4O)=NN32)ccc1O
• InChI: InChI=1S/C23H19ClN2O4/c1-29-22-10-13(6-8-20(22)28)23-26-18(15-4-2-3-5-21(15)30-23)12-17(25-26)16-11-14(24)7-9-19(16)27/h2-11,18,23,27-28H,12H2,1H3
• InChIKey: YWGRYVMRUYWRCD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 74.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.87
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The IUPAC name of 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol (CID 135686106) is 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol.

What is the SMILES notation for 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The canonical SMILES for 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is COc1cc(C2Oc3ccccc3C3CC(c4cc(Cl)ccc4O)=NN32)ccc1O.

What is the InChIKey of 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

The InChIKey is YWGRYVMRUYWRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-29-22-10-13(6-8-20(22)28)23-26-18(15-4-2-3-5-21(15)30-23)12-17(25-26)16-11-14(24)7-9-19(16)27/h2-11,18,23,27-28H,12H2,1H3.

What are the key properties of 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol?

4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol has a molecular weight of 422.87 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(5-chloro-2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol is sourced from PubChem (CID 135686106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).