[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone

C27H22ClN3O3 — CID 6147333

About [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone

[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone (PubChem CID 6147333) has the molecular formula C27H22ClN3O3 and a molecular weight of 471.94 g/mol. Its IUPAC name is [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
• PubChem CID: 6147333
• Molecular Formula: C27H22ClN3O3
• Molecular Weight: 471.94 g/mol
• Exact Mass: 471.13
• IUPAC Name: [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
• SMILES: O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccccc3)CCCC2C1c1ccccc1
• InChI: InChI=1S/C27H22ClN3O3/c28-23-15-14-21(17-24(23)31(33)34)27(32)30-26(19-10-5-2-6-11-19)22-13-7-12-20(25(22)29-30)16-18-8-3-1-4-9-18/h1-6,8-11,14-17,22,26H,7,12-13H2/b20-16-
• InChIKey: OICFMWBDNMEDPC-SILNSSARSA-N
• XLogP: 6.68
• TPSA: 75.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.94
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone?

The IUPAC name of [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone (CID 6147333) is [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone.

What is the SMILES notation for [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone?

The canonical SMILES for [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1N=C2/C(=C\c3ccccc3)CCCC2C1c1ccccc1.

What is the InChIKey of [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone?

The InChIKey is OICFMWBDNMEDPC-SILNSSARSA-N. The full InChI is InChI=1S/C27H22ClN3O3/c28-23-15-14-21(17-24(23)31(33)34)27(32)30-26(19-10-5-2-6-11-19)22-13-7-12-20(25(22)29-30)16-18-8-3-1-4-9-18/h1-6,8-11,14-17,22,26H,7,12-13H2/b20-16-.

What are the key properties of [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone?

[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 471.94 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 6147333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).