(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione

C15H11ClN2O3 — CID 6934966

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccco3)C2=O)cc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-9-4-5-10(7-13(9)16)18-15(20)12(14(19)17-18)8-11-3-2-6-21-11/h2-8H,1H3,(H,17,19)/b12-8+
InChIKeyLJBMECAFHXIYCC-XYOKQWHBSA-N
MW302.72 g/mol
LogP2.70
Rot. Bonds2

About (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione (PubChem CID 6934966) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
PubChem CID6934966
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccco3)C2=O)cc1Cl
InChIInChI=1S/C15H11ClN2O3/c1-9-4-5-10(7-13(9)16)18-15(20)12(14(19)17-18)8-11-3-2-6-21-11/h2-8H,1H3,(H,17,19)/b12-8+
InChIKeyLJBMECAFHXIYCC-XYOKQWHBSA-N
XLogP2.70
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 52.70
H-Bond Donors ≤ 51
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-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
1-(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 4050381
(4Z)-1-(3-bromophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6051669
1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 883337
1-(3,4-dichlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 888660
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 91972506
2-[5-[(E)-[1-(3-chloro-4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 73253725
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 3915489
(4E)-1-(3-chloro-4-methylphenyl)-4-[[4-(diethylamino)phenyl]methylidene]pyrazolidine-3,5-dione
CID 6091866
3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 71820251

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione (CID 6934966) is (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C\c3ccco3)C2=O)cc1Cl.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
The InChIKey is LJBMECAFHXIYCC-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c1-9-4-5-10(7-13(9)16)18-15(20)12(14(19)17-18)8-11-3-2-6-21-11/h2-8H,1H3,(H,17,19)/b12-8+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione?
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione has a molecular weight of 302.72 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione is sourced from PubChem (CID 6934966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).