(5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H20Cl2N2O — CID 92836213

About (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92836213) has the molecular formula C20H20Cl2N2O and a molecular weight of 375.30 g/mol. Its IUPAC name is (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 92836213
• Molecular Formula: C20H20Cl2N2O
• Molecular Weight: 375.30 g/mol
• Exact Mass: 374.10
• IUPAC Name: (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C(C)C)cc1
• InChI: InChI=1S/C20H20Cl2N2O/c1-11(2)20-24-18(15-8-14(21)9-16(22)19(15)25-20)10-17(23-24)13-6-4-12(3)5-7-13/h4-9,11,18,20H,10H2,1-3H3/t18-,20+/m1/s1
• InChIKey: BEJDFYNKSDSVQO-QUCCMNQESA-N
• XLogP: 5.83
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.30
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92836213) is (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C(C)C)cc1.

What is the InChIKey of (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is BEJDFYNKSDSVQO-QUCCMNQESA-N. The full InChI is InChI=1S/C20H20Cl2N2O/c1-11(2)20-24-18(15-8-14(21)9-16(22)19(15)25-20)10-17(23-24)13-6-4-12(3)5-7-13/h4-9,11,18,20H,10H2,1-3H3/t18-,20+/m1/s1.

What are the key properties of (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 375.30 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-7,9-dichloro-2-(4-methylphenyl)-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92836213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).