(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione

C22H24FN3O2 — CID 1007356

IUPAC(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCC(C)CCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H24FN3O2/c1-15(2)12-13-25(3)18-8-4-16(5-9-18)14-20-21(27)24-26(22(20)28)19-10-6-17(23)7-11-19/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)/b20-14+
InChIKeyLCXBESUVNGDHSN-XSFVSMFZSA-N
MW381.45 g/mol
LogP3.77
Rot. Bonds6

About (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione

(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 1007356) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID1007356
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
SMILESCC(C)CCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H24FN3O2/c1-15(2)12-13-25(3)18-8-4-16(5-9-18)14-20-21(27)24-26(22(20)28)19-10-6-17(23)7-11-19/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)/b20-14+
InChIKeyLCXBESUVNGDHSN-XSFVSMFZSA-N
XLogP3.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dipropylamino)phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3713193
4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
CID 3507391
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549
1-(4-chlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 3624163
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647
(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(5E)-1-(3,4-dimethylphenyl)-5-[[4-[ethyl(methyl)amino]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1363058

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione (CID 1007356) is (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione is CC(C)CCN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is LCXBESUVNGDHSN-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15(2)12-13-25(3)18-8-4-16(5-9-18)14-20-21(27)24-26(22(20)28)19-10-6-17(23)7-11-19/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)/b20-14+.
What are the key properties of (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione?
(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 381.45 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 1007356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).