[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone

C31H33FN4O — CID 4249205

About [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone

[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 4249205) has the molecular formula C31H33FN4O and a molecular weight of 496.63 g/mol. Its IUPAC name is [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
• PubChem CID: 4249205
• Molecular Formula: C31H33FN4O
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.26
• IUPAC Name: [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
• SMILES: CN(C)c1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(F)cc2)C3c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C31H33FN4O/c1-34(2)26-16-8-21(9-17-26)20-24-6-5-7-28-29(24)33-36(31(37)23-10-14-25(32)15-11-23)30(28)22-12-18-27(19-13-22)35(3)4/h8-20,28,30H,5-7H2,1-4H3
• InChIKey: FGZWOUFZGLBAQV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 39.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?

The IUPAC name of [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (CID 4249205) is [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone.

What is the SMILES notation for [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?

The canonical SMILES for [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is CN(C)c1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(F)cc2)C3c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?

The InChIKey is FGZWOUFZGLBAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O/c1-34(2)26-16-8-21(9-17-26)20-24-6-5-7-28-29(24)33-36(31(37)23-10-14-25(32)15-11-23)30(28)22-12-18-27(19-13-22)35(3)4/h8-20,28,30H,5-7H2,1-4H3.

What are the key properties of [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?

[3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 496.63 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 4249205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).