(4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C25H18F5N3O2 — CID 126046432

IUPAC(4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)c2C)cc1
InChIInChI=1S/C25H18F5N3O2/c1-11-9-16(13(3)32(11)17-7-5-15(6-8-17)14(4)34)10-18-12(2)31-33(25(18)35)24-22(29)20(27)19(26)21(28)23(24)30/h5-10H,1-4H3/b18-10+
InChIKeySBPWNWCLXMYDHF-VCHYOVAHSA-N
MW487.43 g/mol
LogP5.80
Rot. Bonds4

About (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126046432) has the molecular formula C25H18F5N3O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
PubChem CID126046432
Molecular FormulaC25H18F5N3O2
Molecular Weight487.43 g/mol
Exact Mass487.13
IUPAC Name(4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)c2C)cc1
InChIInChI=1S/C25H18F5N3O2/c1-11-9-16(13(3)32(11)17-7-5-15(6-8-17)14(4)34)10-18-12(2)31-33(25(18)35)24-22(29)20(27)19(26)21(28)23(24)30/h5-10H,1-4H3/b18-10+
InChIKeySBPWNWCLXMYDHF-VCHYOVAHSA-N
XLogP5.80
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.43
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126054416
(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
(4Z)-4-[(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1281871
[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenyl] acetate
CID 126037031
4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4098894
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 126040978
(4E)-4-[(4-bromophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 124542667
(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044957
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174152

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126046432) is (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)c2C)cc1.
What is the InChIKey of (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The InChIKey is SBPWNWCLXMYDHF-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H18F5N3O2/c1-11-9-16(13(3)32(11)17-7-5-15(6-8-17)14(4)34)10-18-12(2)31-33(25(18)35)24-22(29)20(27)19(26)21(28)23(24)30/h5-10H,1-4H3/b18-10+.
What are the key properties of (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
(4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 487.43 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-(4-acetylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126046432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).