[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone

C28H22Cl2N4O5 — CID 124773834

About [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone

[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 124773834) has the molecular formula C28H22Cl2N4O5 and a molecular weight of 565.41 g/mol. Its IUPAC name is [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

• Compound Name: [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone
• PubChem CID: 124773834
• Molecular Formula: C28H22Cl2N4O5
• Molecular Weight: 565.41 g/mol
• Exact Mass: 564.10
• IUPAC Name: [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone
• SMILES: C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@H]2C1
• InChI: InChI=1S/C28H22Cl2N4O5/c1-16-10-19(12-17-2-6-21(29)7-3-17)26-25(11-16)27(18-4-8-22(30)9-5-18)32(31-26)28(35)20-13-23(33(36)37)15-24(14-20)34(38)39/h2-9,12-16,25,27H,10-11H2,1H3/b19-12+/t16-,25+,27-/m1/s1
• InChIKey: PPNVQVKTXJOTAB-CXGRBTTRSA-N
• XLogP: 7.49
• TPSA: 118.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone?

The IUPAC name of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone (CID 124773834) is [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone.

What is the SMILES notation for [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone?

The canonical SMILES for [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone is C[C@@H]1C/C(=C\c2ccc(Cl)cc2)C2=NN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](c3ccc(Cl)cc3)[C@H]2C1.

What is the InChIKey of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone?

The InChIKey is PPNVQVKTXJOTAB-CXGRBTTRSA-N. The full InChI is InChI=1S/C28H22Cl2N4O5/c1-16-10-19(12-17-2-6-21(29)7-3-17)26-25(11-16)27(18-4-8-22(30)9-5-18)32(31-26)28(35)20-13-23(33(36)37)15-24(14-20)34(38)39/h2-9,12-16,25,27H,10-11H2,1H3/b19-12+/t16-,25+,27-/m1/s1.

What are the key properties of [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone?

[(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 565.41 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,5S,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 124773834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).