1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione

C20H12Cl2N2O3 — CID 127036806

IUPAC1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1C(=Cc2ccco2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N2O3/c21-13-3-7-15(8-4-13)23-19(25)18(12-17-2-1-11-27-17)20(26)24(23)16-9-5-14(22)6-10-16/h1-12H
InChIKeyIGCLNRBZTKYYAT-UHFFFAOYSA-N
MW399.23 g/mol
LogP4.96
Rot. Bonds3

About 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione

1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione (PubChem CID 127036806) has the molecular formula C20H12Cl2N2O3 and a molecular weight of 399.23 g/mol. Its IUPAC name is 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
PubChem CID127036806
Molecular FormulaC20H12Cl2N2O3
Molecular Weight399.23 g/mol
Exact Mass398.02
IUPAC Name1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESO=C1C(=Cc2ccco2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H12Cl2N2O3/c21-13-3-7-15(8-4-13)23-19(25)18(12-17-2-1-11-27-17)20(26)24(23)16-9-5-14(22)6-10-16/h1-12H
InChIKeyIGCLNRBZTKYYAT-UHFFFAOYSA-N
XLogP4.96
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 4050381
(5E)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2179731
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2,2-dimethyl-1,3-diazinane-4,6-dione
CID 150435671
5-(furan-2-ylmethylidene)-1,2,2,3-tetramethyl-1,3-diazinane-4,6-dione
CID 137477472
3-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanyl-1,3-thiazolidin-4-one
CID 175065006
(3E)-5-(4-chlorophenyl)-3-(furan-2-ylmethylidene)-6-sulfanylidenepiperidine-2,4-dione
CID 53469244
(5E)-3-[(4-chlorophenyl)methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1337964
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
1-(4-fluorophenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3128350
1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
(5E)-1-(5-chloro-2-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 126217694

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The IUPAC name of 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione (CID 127036806) is 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione.
What is the SMILES notation for 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The canonical SMILES for 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione is O=C1C(=Cc2ccco2)C(=O)N(c2ccc(Cl)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The InChIKey is IGCLNRBZTKYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3/c21-13-3-7-15(8-4-13)23-19(25)18(12-17-2-1-11-27-17)20(26)24(23)16-9-5-14(22)6-10-16/h1-12H.
What are the key properties of 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione has a molecular weight of 399.23 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione is sourced from PubChem (CID 127036806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).