[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

C26H23N7O7 — CID 40737890

About [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 40737890) has the molecular formula C26H23N7O7 and a molecular weight of 545.51 g/mol. Its IUPAC name is [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
• PubChem CID: 40737890
• Molecular Formula: C26H23N7O7
• Molecular Weight: 545.51 g/mol
• Exact Mass: 545.17
• IUPAC Name: [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
• SMILES: CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc([N+](=O)[O-])cc4)CCC[C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C26H23N7O7/c1-2-29-15-22(33(39)40)24(27-29)26(34)30-25(17-8-12-20(13-9-17)32(37)38)21-5-3-4-18(23(21)28-30)14-16-6-10-19(11-7-16)31(35)36/h6-15,21,25H,2-5H2,1H3/b18-14+/t21-,25+/m1/s1
• InChIKey: IDZVZPIAZPZAGG-ZMPHDFLXSA-N
• XLogP: 5.06
• TPSA: 179.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The IUPAC name of [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 40737890) is [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

What is the SMILES notation for [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The canonical SMILES for [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc([N+](=O)[O-])cc4)CCC[C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The InChIKey is IDZVZPIAZPZAGG-ZMPHDFLXSA-N. The full InChI is InChI=1S/C26H23N7O7/c1-2-29-15-22(33(39)40)24(27-29)26(34)30-25(17-8-12-20(13-9-17)32(37)38)21-5-3-4-18(23(21)28-30)14-16-6-10-19(11-7-16)31(35)36/h6-15,21,25H,2-5H2,1H3/b18-14+/t21-,25+/m1/s1.

What are the key properties of [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

[(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 545.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7E)-3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 40737890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).