(3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole

C26H22F2N2 — CID 7155020

About (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole

(3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 7155020) has the molecular formula C26H22F2N2 and a molecular weight of 400.47 g/mol. Its IUPAC name is (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

• Compound Name: (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
• PubChem CID: 7155020
• Molecular Formula: C26H22F2N2
• Molecular Weight: 400.47 g/mol
• Exact Mass: 400.18
• IUPAC Name: (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
• SMILES: Fc1ccc(C=C2CCC[C@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H22F2N2/c27-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)29-30(23-6-2-1-3-7-23)26(24)19-11-15-22(28)16-12-19/h1-3,6-7,9-17,24,26H,4-5,8H2/t24-,26-/m0/s1
• InChIKey: RBXLXPAHENRLEG-AHWVRZQESA-N
• XLogP: 6.77
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.47
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?

The IUPAC name of (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole (CID 7155020) is (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole.

What is the SMILES notation for (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?

The canonical SMILES for (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is Fc1ccc(C=C2CCC[C@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(F)cc2)cc1.

What is the InChIKey of (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?

The InChIKey is RBXLXPAHENRLEG-AHWVRZQESA-N. The full InChI is InChI=1S/C26H22F2N2/c27-21-13-9-18(10-14-21)17-20-5-4-8-24-25(20)29-30(23-6-2-1-3-7-23)26(24)19-11-15-22(28)16-12-19/h1-3,6-7,9-17,24,26H,4-5,8H2/t24-,26-/m0/s1.

What are the key properties of (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole?

(3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 400.47 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 7155020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).