4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione

C20H18Cl2FN3O2 — CID 3507391

IUPAC4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C20H18Cl2FN3O2/c21-9-11-25(12-10-22)16-5-1-14(2-6-16)13-18-19(27)24-26(20(18)28)17-7-3-15(23)4-8-17/h1-8,13H,9-12H2,(H,24,27)
InChIKeyFYYVEUWPLUELDT-UHFFFAOYSA-N
MW422.29 g/mol
LogP3.57
Rot. Bonds7

About 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione

4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (PubChem CID 3507391) has the molecular formula C20H18Cl2FN3O2 and a molecular weight of 422.29 g/mol. Its IUPAC name is 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
PubChem CID3507391
Molecular FormulaC20H18Cl2FN3O2
Molecular Weight422.29 g/mol
Exact Mass421.08
IUPAC Name4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione
SMILESO=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C20H18Cl2FN3O2/c21-9-11-25(12-10-22)16-5-1-14(2-6-16)13-18-19(27)24-26(20(18)28)17-7-3-15(23)4-8-17/h1-8,13H,9-12H2,(H,24,27)
InChIKeyFYYVEUWPLUELDT-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.57
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': 'alkyl_halide', '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
(4E)-1-(4-fluorophenyl)-4-[[4-[methyl(3-methylbutyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 1007356
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
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
(4Z)-1-(4-fluorophenyl)-4-[(3-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 839801
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4022647
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4555314

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The IUPAC name of 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione (CID 3507391) is 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The canonical SMILES for 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is O=C1NN(c2ccc(F)cc2)C(=O)C1=Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
The InChIKey is FYYVEUWPLUELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O2/c21-9-11-25(12-10-22)16-5-1-14(2-6-16)13-18-19(27)24-26(20(18)28)17-7-3-15(23)4-8-17/h1-8,13H,9-12H2,(H,24,27).
What are the key properties of 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione?
4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione has a molecular weight of 422.29 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-1-(4-fluorophenyl)pyrazolidine-3,5-dione is sourced from PubChem (CID 3507391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).