4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C24H20F3N3O — CID 4098894

IUPAC4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C24H20F3N3O/c1-15-13-18(17(3)29(15)22-12-8-7-11-21(22)24(25,26)27)14-20-16(2)28-30(23(20)31)19-9-5-4-6-10-19/h4-14H,1-3H3
InChIKeyWVSWRMLXOCRQHY-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.92
Rot. Bonds3

About 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 4098894) has the molecular formula C24H20F3N3O and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID4098894
Molecular FormulaC24H20F3N3O
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=Cc1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C24H20F3N3O/c1-15-13-18(17(3)29(15)22-12-8-7-11-21(22)24(25,26)27)14-20-16(2)28-30(23(20)31)19-9-5-4-6-10-19/h4-14H,1-3H3
InChIKeyWVSWRMLXOCRQHY-UHFFFAOYSA-N
XLogP5.92
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.92
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6068954
(4Z)-4-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650433
(4E)-4-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6372846
(5E)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 21213074
(4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1281871
(4E)-4-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323065
1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2919031
4-[(2-bromophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132897067
methyl (4Z)-1-benzyl-4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126017845
methyl 2-[2,5-dimethyl-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6371950
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 4098894) is 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=Cc1cc(C)n(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is WVSWRMLXOCRQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O/c1-15-13-18(17(3)29(15)22-12-8-7-11-21(22)24(25,26)27)14-20-16(2)28-30(23(20)31)19-9-5-4-6-10-19/h4-14H,1-3H3.
What are the key properties of 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 423.44 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 4098894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).