[(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone

C27H20Br2ClN3O3 — CID 97354594

About [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone

[(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone (PubChem CID 97354594) has the molecular formula C27H20Br2ClN3O3 and a molecular weight of 629.74 g/mol. Its IUPAC name is [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
• PubChem CID: 97354594
• Molecular Formula: C27H20Br2ClN3O3
• Molecular Weight: 629.74 g/mol
• Exact Mass: 626.96
• IUPAC Name: [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-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\c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C27H20Br2ClN3O3/c28-20-9-4-16(5-10-20)14-18-2-1-3-22-25(18)31-32(26(22)17-6-11-21(29)12-7-17)27(34)19-8-13-23(30)24(15-19)33(35)36/h4-15,22,26H,1-3H2/b18-14-/t22-,26+/m0/s1
• InChIKey: ZDNBRCBWQVHZMF-UCNGGQBMSA-N
• XLogP: 8.21
• TPSA: 75.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	8.21
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 [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone?

The IUPAC name of [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone (CID 97354594) is [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone.

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

The canonical SMILES for [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-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\c3ccc(Br)cc3)CCC[C@@H]2[C@H]1c1ccc(Br)cc1.

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

The InChIKey is ZDNBRCBWQVHZMF-UCNGGQBMSA-N. The full InChI is InChI=1S/C27H20Br2ClN3O3/c28-20-9-4-16(5-10-20)14-18-2-1-3-22-25(18)31-32(26(22)17-6-11-21(29)12-7-17)27(34)19-8-13-23(30)24(15-19)33(35)36/h4-15,22,26H,1-3H2/b18-14-/t22-,26+/m0/s1.

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

[(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone has a molecular weight of 629.74 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone is sourced from PubChem (CID 97354594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).