(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

C24H20F3N3O — CID 126039770

IUPAC(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESC=CCn1c(C)c(/C=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)F)c2cccc(C)c21
InChIInChI=1S/C24H20F3N3O/c1-4-13-29-16(3)19(18-12-8-9-15(2)21(18)29)14-20-22(24(25,26)27)28-30(23(20)31)17-10-6-5-7-11-17/h4-12,14H,1,13H2,2-3H3/b20-14+
InChIKeyFBVHHHREOXQFMN-XSFVSMFZSA-N
MW423.44 g/mol
LogP5.79
Rot. Bonds4

About (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one

(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 126039770) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
PubChem CID126039770
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
SMILESC=CCn1c(C)c(/C=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)F)c2cccc(C)c21
InChIInChI=1S/C24H20F3N3O/c1-4-13-29-16(3)19(18-12-8-9-15(2)21(18)29)14-20-22(24(25,26)27)28-30(23(20)31)17-10-6-5-7-11-17/h4-12,14H,1,13H2,2-3H3/b20-14+
InChIKeyFBVHHHREOXQFMN-XSFVSMFZSA-N
XLogP5.79
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
(4Z)-4-[(4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754370
(4E)-4-[(2,7-dimethyl-1-propylindol-3-yl)methylidene]-5-methyl-2-(2,4,5-trifluorophenyl)pyrazol-3-one
CID 126047236
(4E)-4-[[1-[(4-chlorophenyl)methyl]-2,7-dimethylindol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126043508
(2Z)-2-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-7-methyl-6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidine-3,5-dione
CID 126039734
(4Z)-4-[(6-ethyl-4-oxochromen-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 16754472
(4E)-4-[(1,5-dimethylpyrazol-3-yl)methylidene]-5-(1,1,2,2,2-pentafluoroethyl)-2-phenylpyrazol-3-one
CID 19580482
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 3800498
(4E)-5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 6537378
5-methyl-4-(naphthalen-1-ylmethylidene)-2-phenylpyrazol-3-one
CID 695161
5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2917095

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one (CID 126039770) is (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is C=CCn1c(C)c(/C=C2/C(=O)N(c3ccccc3)N=C2C(F)(F)F)c2cccc(C)c21.
What is the InChIKey of (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is FBVHHHREOXQFMN-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-4-13-29-16(3)19(18-12-8-9-15(2)21(18)29)14-20-22(24(25,26)27)28-30(23(20)31)17-10-6-5-7-11-17/h4-12,14H,1,13H2,2-3H3/b20-14+.
What are the key properties of (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one?
(4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 423.44 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,7-dimethyl-1-prop-2-enylindol-3-yl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 126039770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).