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

C26H23ClN6O5 — CID 40737895

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

[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone (PubChem CID 40737895) has the molecular formula C26H23ClN6O5 and a molecular weight of 534.96 g/mol. Its IUPAC name is [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
• PubChem CID: 40737895
• Molecular Formula: C26H23ClN6O5
• Molecular Weight: 534.96 g/mol
• Exact Mass: 534.14
• IUPAC Name: [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone
• SMILES: CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CCC[C@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C26H23ClN6O5/c1-2-30-15-22(27)24(28-30)26(34)31-25(18-8-4-10-20(14-18)33(37)38)21-11-5-7-17(23(21)29-31)12-16-6-3-9-19(13-16)32(35)36/h3-4,6,8-10,12-15,21,25H,2,5,7,11H2,1H3/b17-12+/t21-,25+/m1/s1
• InChIKey: MKHOQEPBUQNZRU-FUSANKIHSA-N
• XLogP: 5.81
• TPSA: 136.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.96
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone?

The IUPAC name of [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone (CID 40737895) is [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone.

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

The canonical SMILES for [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone is CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4cccc([N+](=O)[O-])c4)CCC[C@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)n1.

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

The InChIKey is MKHOQEPBUQNZRU-FUSANKIHSA-N. The full InChI is InChI=1S/C26H23ClN6O5/c1-2-30-15-22(27)24(28-30)26(34)31-25(18-8-4-10-20(14-18)33(37)38)21-11-5-7-17(23(21)29-31)12-16-6-3-9-19(13-16)32(35)36/h3-4,6,8-10,12-15,21,25H,2,5,7,11H2,1H3/b17-12+/t21-,25+/m1/s1.

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

[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone has a molecular weight of 534.96 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 40737895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).