1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione

C20H19ClFN3O3 — CID 4254765

IUPAC1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c(O)c1
InChIInChI=1S/C20H19ClFN3O3/c1-3-24(4-2)13-6-5-12(18(26)11-13)9-15-19(27)23-25(20(15)28)14-7-8-17(22)16(21)10-14/h5-11,26H,3-4H2,1-2H3,(H,23,27)
InChIKeyIKRVVZFMUCSRBH-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.49
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione

1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione (PubChem CID 4254765) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
PubChem CID4254765
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
SMILESCCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c(O)c1
InChIInChI=1S/C20H19ClFN3O3/c1-3-24(4-2)13-6-5-12(18(26)11-13)9-15-19(27)23-25(20(15)28)14-7-8-17(22)16(21)10-14/h5-11,26H,3-4H2,1-2H3,(H,23,27)
InChIKeyIKRVVZFMUCSRBH-UHFFFAOYSA-N
XLogP3.49
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4Z)-1-(3-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 1368729
1-(4-bromophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2851531
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 7370822
(4E)-1-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]pyrazolidine-3,5-dione
CID 98438078
1-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 2871852
4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]-1-(3,4-dimethylphenyl)pyrazolidine-3,5-dione
CID 3624165
(4E)-1-(4-bromophenyl)-4-[[4-(diethylamino)-2-propoxyphenyl]methylidene]pyrazolidine-3,5-dione
CID 2249108
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-fluorophenyl)pyrazolidine-3,5-dione
CID 1371913
4-[(2,4-dichlorophenyl)methylidene]-1-(4-iodophenyl)pyrazolidine-3,5-dione
CID 1100170
(4E)-4-[(5-chloro-2-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 2250701
(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 6859747

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione (CID 4254765) is 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione is CCN(CC)c1ccc(C=C2C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)c(O)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
The InChIKey is IKRVVZFMUCSRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-3-24(4-2)13-6-5-12(18(26)11-13)9-15-19(27)23-25(20(15)28)14-7-8-17(22)16(21)10-14/h5-11,26H,3-4H2,1-2H3,(H,23,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione?
1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione has a molecular weight of 403.84 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 4254765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).