4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C21H24N2O2 — CID 135686108

About 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 135686108) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

• Compound Name: 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• PubChem CID: 135686108
• Molecular Formula: C21H24N2O2
• Molecular Weight: 336.44 g/mol
• Exact Mass: 336.18
• IUPAC Name: 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• SMILES: Cc1ccc(O)c(C2=NN3C(CC(C)C)Oc4ccccc4C3C2)c1
• InChI: InChI=1S/C21H24N2O2/c1-13(2)10-21-23-18(15-6-4-5-7-20(15)25-21)12-17(22-23)16-11-14(3)8-9-19(16)24/h4-9,11,13,18,21,24H,10,12H2,1-3H3
• InChIKey: BEAMYWSBNKKYIF-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.44
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 135686108) is 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

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

The canonical SMILES for 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is Cc1ccc(O)c(C2=NN3C(CC(C)C)Oc4ccccc4C3C2)c1.

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

The InChIKey is BEAMYWSBNKKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-13(2)10-21-23-18(15-6-4-5-7-20(15)25-21)12-17(22-23)16-11-14(3)8-9-19(16)24/h4-9,11,13,18,21,24H,10,12H2,1-3H3.

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

4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 336.44 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 135686108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).