1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C31H35F3N6O — CID 40736035

About 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 40736035) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 40736035
• Molecular Formula: C31H35F3N6O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.28
• IUPAC Name: 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCC[C@@H]2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C31H35F3N6O/c1-20-17-27(31(32,33)34)35-39(20)19-28(41)40-30(22-11-15-25(16-12-22)38(4)5)26-8-6-7-23(29(26)36-40)18-21-9-13-24(14-10-21)37(2)3/h9-18,26,30H,6-8,19H2,1-5H3/b23-18+/t26-,30+/m0/s1
• InChIKey: FBRXBANJMIRPCT-AAXCFMIESA-N
• XLogP: 6.17
• TPSA: 56.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 40736035) is 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCC[C@@H]2[C@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is FBRXBANJMIRPCT-AAXCFMIESA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-20-17-27(31(32,33)34)35-39(20)19-28(41)40-30(22-11-15-25(16-12-22)38(4)5)26-8-6-7-23(29(26)36-40)18-21-9-13-24(14-10-21)37(2)3/h9-18,26,30H,6-8,19H2,1-5H3/b23-18+/t26-,30+/m0/s1.

What are the key properties of 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 564.66 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 40736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).