4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C21H21F3N4O3S — CID 3640642

IUPAC4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O3S/c1-3-27(4-2)15-7-5-14(6-8-15)13-18-19(21(22,23)24)26-28(20(18)29)16-9-11-17(12-10-16)32(25,30)31/h5-13H,3-4H2,1-2H3,(H2,25,30,31)
InChIKeyYNUFGUURDQNQPJ-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.53
Rot. Bonds6

About 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 3640642) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID3640642
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O3S/c1-3-27(4-2)15-7-5-14(6-8-15)13-18-19(21(22,23)24)26-28(20(18)29)16-9-11-17(12-10-16)32(25,30)31/h5-13H,3-4H2,1-2H3,(H2,25,30,31)
InChIKeyYNUFGUURDQNQPJ-UHFFFAOYSA-N
XLogP3.53
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
CID 76636223
[2-methoxy-4-[[5-oxo-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]phenyl] propanoate
CID 3381174
4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 171634219
4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2911021
potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate
CID 59954006
ethyl 4-[4-[[4-[2-chloroethyl(methyl)amino]phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 3486875
4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
CID 54550339
4-[(4-hydroxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 4160257
4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 50887633
ethyl 4-[(4Z)-4-[(3-bromo-4-methoxyphenyl)methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 2266844
(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one
CID 172997298
4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 3640642) is 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is YNUFGUURDQNQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-3-27(4-2)15-7-5-14(6-8-15)13-18-19(21(22,23)24)26-28(20(18)29)16-9-11-17(12-10-16)32(25,30)31/h5-13H,3-4H2,1-2H3,(H2,25,30,31).
What are the key properties of 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 466.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 3640642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).