1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione

C13H13ClN2O2 — CID 621951

IUPAC1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
SMILESCC(C)=C1C(=O)NN(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C13H13ClN2O2/c1-7(2)11-12(17)15-16(13(11)18)9-5-4-8(3)10(14)6-9/h4-6H,1-3H3,(H,15,17)
InChIKeyYIROPWFEEYIJHT-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.36
Rot. Bonds1

About 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione

1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione (PubChem CID 621951) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
PubChem CID621951
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
SMILESCC(C)=C1C(=O)NN(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C13H13ClN2O2/c1-7(2)11-12(17)15-16(13(11)18)9-5-4-8(3)10(14)6-9/h4-6H,1-3H3,(H,15,17)
InChIKeyYIROPWFEEYIJHT-UHFFFAOYSA-N
XLogP2.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(3-Chlorophenyl)-4,5-dimethyl-1h-pyrazolo[4,3-c]pyridine-3,6(2h,5h)-dione
CID 49837682
1-(3-Chloro-4-fluorophenyl)-4-(propan-2-ylidene)pyrazolidine-3,5-dione
CID 704173
4-(4-Chlorobenzylidene)-1-(3,4-dichlorophenyl)-3,5-pyrazolidinedione
CID 1021429
4-Benzylidene-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 748299
(4Z)-1-(3-chlorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 1780360
1-(3-Chloro-phenyl)-4-isopropylidene-pyrazolidine-3,5-dione
CID 825518
1-(3-Chlorophenyl)pyrazolidine-3,5-dione
CID 871702
Cpypp
CID 2248186
1-(4-Chlorophenyl)-4-(4-fluorobenzylidene)-3,5-pyrazolidinedione
CID 1780366
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)methylidene]pyrazolidine-3,5-dione
CID 720220
(4E)-1-(4-chlorophenyl)-4-[(2,4-dichlorophenyl)methylidene]pyrazolidine-3,5-dione
CID 5750743
4-(2-Chlorobenzylidene)-1-(3,4-dichlorophenyl)pyrazolidine-3,5-dione
CID 44592327

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione (CID 621951) is 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione is CC(C)=C1C(=O)NN(c2ccc(C)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The InChIKey is YIROPWFEEYIJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-7(2)11-12(17)15-16(13(11)18)9-5-4-8(3)10(14)6-9/h4-6H,1-3H3,(H,15,17).
What are the key properties of 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione has a molecular weight of 264.71 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione is sourced from PubChem (CID 621951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).