2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one

C18H11F6N3O — CID 1487927

IUPAC2-phenyl-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one
SMILESC1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=NC3=CC=CC(=C3)C(F)(F)F
InChIInChI=1S/C18H11F6N3O/c19-17(20,21)11-5-4-6-12(9-11)25-10-14-15(18(22,23)24)26-27(16(14)28)13-7-2-1-3-8-13/h1-10,26H
InChIKeyHYCYIPHMHMXDOY-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.80
Rot. Bonds3

About 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one

2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one (PubChem CID 1487927) has the molecular formula C18H11F6N3O and a molecular weight of 399.30 g/mol. Its IUPAC name is 2-phenyl-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one
PubChem CID1487927
Molecular FormulaC18H11F6N3O
Molecular Weight399.30 g/mol
Exact Mass399.08
IUPAC Name2-phenyl-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one
SMILESC1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=NC3=CC=CC(=C3)C(F)(F)F
InChIInChI=1S/C18H11F6N3O/c19-17(20,21)11-5-4-6-12(9-11)25-10-14-15(18(22,23)24)26-27(16(14)28)13-7-2-1-3-8-13/h1-10,26H
InChIKeyHYCYIPHMHMXDOY-UHFFFAOYSA-N
XLogP4.80
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity649

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
1,3-Diphenyl-1H-pyrazol-5-OL
CID 245736
(4Z)-4-{[(3-fluorophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 950433
(Z)-3-methyl-4-((phenethylamino)methylene)-1-phenyl-1H-pyrazol-5(4H)-one
CID 2927970
Dihydro-benzodipyrazole deriv. 7m
CID 5331034
(4Z)-2-(4-fluorophenyl)-4-{[(3-fluorophenyl)amino]methylidene}-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CID 705851
3-phenyl-4-[[4-(trifluoromethyl)anilino]methylidene]-1H-pyrazol-5-one
CID 1487900
4-[(2,4-difluoroanilino)methylidene]-3-phenyl-1H-pyrazol-5-one
CID 3385158
4-[(E)-(cyclohexylimino)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 4434945
4-(anilinomethylene)-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 3830708
1,2-Bis(3-methyl-5-oxo-1-phenyl-2-pyrazolin-4-ylidenemethylamino)ethane
CID 212690
(Z)-4-((2-fluorobenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
CID 710097

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one?
The IUPAC name of 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one (CID 1487927) is 2-phenyl-5-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one is C1=CC=C(C=C1)N2C(=O)C(=C(N2)C(F)(F)F)C=NC3=CC=CC(=C3)C(F)(F)F.
What is the InChIKey of 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one?
The InChIKey is HYCYIPHMHMXDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N3O/c19-17(20,21)11-5-4-6-12(9-11)25-10-14-15(18(22,23)24)26-27(16(14)28)13-7-2-1-3-8-13/h1-10,26H.
What are the key properties of 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one?
2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one has a molecular weight of 399.30 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trifluoromethyl)-4-{[3-(trifluoromethyl)anilino]methylene}-2,4-dihydro-3H-pyrazol-3-one is sourced from PubChem (CID 1487927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).