[(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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

C41H42F3N7O — CID 129393663

About [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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

[(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 129393663) has the molecular formula C41H42F3N7O and a molecular weight of 705.83 g/mol. Its IUPAC name is [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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: [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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: 129393663
• Molecular Formula: C41H42F3N7O
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.34
• IUPAC Name: [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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=C5/C(=C\c6ccc(N(C)C)cc6)CCC[C@@H]5[C@H]4c4ccc(N(C)C)cc4)cc3n2)cc1
• InChI: InChI=1S/C41H42F3N7O/c1-25(2)27-12-14-28(15-13-27)34-23-36(41(42,43)44)50-37(45-34)24-35(46-50)40(52)51-39(29-16-20-32(21-17-29)49(5)6)33-9-7-8-30(38(33)47-51)22-26-10-18-31(19-11-26)48(3)4/h10-25,33,39H,7-9H2,1-6H3/b30-22-/t33-,39+/m0/s1
• InChIKey: BXPVVGBPZFBGKM-WDSNFFNESA-N
• XLogP: 9.11
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 129393663) is [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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=C5/C(=C\c6ccc(N(C)C)cc6)CCC[C@@H]5[C@H]4c4ccc(N(C)C)cc4)cc3n2)cc1.

What is the InChIKey of [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 BXPVVGBPZFBGKM-WDSNFFNESA-N. The full InChI is InChI=1S/C41H42F3N7O/c1-25(2)27-12-14-28(15-13-27)34-23-36(41(42,43)44)50-37(45-34)24-35(46-50)40(52)51-39(29-16-20-32(21-17-29)49(5)6)33-9-7-8-30(38(33)47-51)22-26-10-18-31(19-11-26)48(3)4/h10-25,33,39H,7-9H2,1-6H3/b30-22-/t33-,39+/m0/s1.

What are the key properties of [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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?

[(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 705.83 g/mol, XLogP of 9.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,7Z)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]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 129393663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).