1-[(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 6181486

IUPAC1-[(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
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCCC2C1c1ccc(N(C)C)cc1
InChIInChI=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+
InChIKeyFBRXBANJMIRPCT-PTGBLXJZSA-N
MW564.66 g/mol
LogP6.17
Rot. Bonds6

About 1-[(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-[(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 6181486) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-[(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 Name1-[(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 CID6181486
Molecular FormulaC31H35F3N6O
Molecular Weight564.66 g/mol
Exact Mass564.28
IUPAC Name1-[(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
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C/c3ccc(N(C)C)cc3)CCCC2C1c1ccc(N(C)C)cc1
InChIInChI=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+
InChIKeyFBRXBANJMIRPCT-PTGBLXJZSA-N
XLogP6.17
TPSA56.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(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-[(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 6181486) is 1-[(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-[(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-[(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)CCCC2C1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[(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-PTGBLXJZSA-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+.
What are the key properties of 1-[(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-[(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-[(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 6181486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).