(E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol

C20H18Cl2N2O2 — CID 98295557

About (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol

(E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol (PubChem CID 98295557) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol
• PubChem CID: 98295557
• Molecular Formula: C20H18Cl2N2O2
• Molecular Weight: 389.28 g/mol
• Exact Mass: 388.07
• IUPAC Name: (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol
• SMILES: C/C(O)=C\[C@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21
• InChI: InChI=1S/C20H18Cl2N2O2/c1-12(25)11-20(2)24-18(16-9-15(22)7-8-19(16)26-20)10-17(23-24)13-3-5-14(21)6-4-13/h3-9,11,18,25H,10H2,1-2H3/b12-11+/t18-,20-/m0/s1
• InChIKey: CEVXCHCMAWNTAB-FKRMPVFOSA-N
• XLogP: 5.71
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.28
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol?

The IUPAC name of (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol (CID 98295557) is (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol.

What is the SMILES notation for (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol?

The canonical SMILES for (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol is C/C(O)=C\[C@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21.

What is the InChIKey of (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol?

The InChIKey is CEVXCHCMAWNTAB-FKRMPVFOSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-12(25)11-20(2)24-18(16-9-15(22)7-8-19(16)26-20)10-17(23-24)13-3-5-14(21)6-4-13/h3-9,11,18,25H,10H2,1-2H3/b12-11+/t18-,20-/m0/s1.

What are the key properties of (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol?

(E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol has a molecular weight of 389.28 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol is sourced from PubChem (CID 98295557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).