2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C21H17N3O2 — CID 136698584

About 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136698584) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• PubChem CID: 136698584
• Molecular Formula: C21H17N3O2
• Molecular Weight: 343.39 g/mol
• Exact Mass: 343.13
• IUPAC Name: 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
• SMILES: Oc1ccccc1C1=NN2[C@@H](c3cccnc3)Oc3ccccc3[C@@H]2C1
• InChI: InChI=1S/C21H17N3O2/c25-19-9-3-1-7-15(19)17-12-18-16-8-2-4-10-20(16)26-21(24(18)23-17)14-6-5-11-22-13-14/h1-11,13,18,21,25H,12H2/t18-,21+/m0/s1
• InChIKey: DHHNXUPNZRIEQV-GHTZIAJQSA-N
• XLogP: 4.03
• TPSA: 57.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.39
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136698584) is 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

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

The canonical SMILES for 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is Oc1ccccc1C1=NN2[C@@H](c3cccnc3)Oc3ccccc3[C@@H]2C1.

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

The InChIKey is DHHNXUPNZRIEQV-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-19-9-3-1-7-15(19)17-12-18-16-8-2-4-10-20(16)26-21(24(18)23-17)14-6-5-11-22-13-14/h1-11,13,18,21,25H,12H2/t18-,21+/m0/s1.

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

2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 343.39 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,10bS)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136698584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).