[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C37H30F3N7O5 — CID 3266853

About [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 3266853) has the molecular formula C37H30F3N7O5 and a molecular weight of 709.69 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 3266853
• Molecular Formula: C37H30F3N7O5
• Molecular Weight: 709.69 g/mol
• Exact Mass: 709.23
• IUPAC Name: [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5C(=Cc6ccc([N+](=O)[O-])cc6)CCCC5C4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1
• InChI: InChI=1S/C37H30F3N7O5/c1-21(2)23-8-10-24(11-9-23)30-19-32(37(38,39)40)44-33(41-30)20-31(42-44)36(48)45-35(25-12-16-28(17-13-25)47(51)52)29-5-3-4-26(34(29)43-45)18-22-6-14-27(15-7-22)46(49)50/h6-21,29,35H,3-5H2,1-2H3
• InChIKey: VALAPNAAWFXJFH-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 149.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.69
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 3266853) is [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5C(=Cc6ccc([N+](=O)[O-])cc6)CCCC5C4c4ccc([N+](=O)[O-])cc4)cc3n2)cc1.

What is the InChIKey of [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is VALAPNAAWFXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N7O5/c1-21(2)23-8-10-24(11-9-23)30-19-32(37(38,39)40)44-33(41-30)20-31(42-44)36(48)45-35(25-12-16-28(17-13-25)47(51)52)29-5-3-4-26(34(29)43-45)18-22-6-14-27(15-7-22)46(49)50/h6-21,29,35H,3-5H2,1-2H3.

What are the key properties of [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 709.69 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 3266853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).