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

C12H10ClFN2O2 — CID 704173

IUPAC1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
SMILESCC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C12H10ClFN2O2/c1-6(2)10-11(17)15-16(12(10)18)7-3-4-9(14)8(13)5-7/h3-5H,1-2H3,(H,15,17)
InChIKeyDYBJLCHNPQULLJ-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.19
Rot. Bonds1

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

1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione (PubChem CID 704173) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
PubChem CID704173
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione
SMILESCC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C12H10ClFN2O2/c1-6(2)10-11(17)15-16(12(10)18)7-3-4-9(14)8(13)5-7/h3-5H,1-2H3,(H,15,17)
InChIKeyDYBJLCHNPQULLJ-UHFFFAOYSA-N
XLogP2.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione (CID 704173) is 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione is CC(C)=C1C(=O)NN(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
The InChIKey is DYBJLCHNPQULLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-6(2)10-11(17)15-16(12(10)18)7-3-4-9(14)8(13)5-7/h3-5H,1-2H3,(H,15,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione?
1-(3-chloro-4-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione has a molecular weight of 268.68 g/mol, XLogP of 2.19, 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-fluorophenyl)-4-propan-2-ylidenepyrazolidine-3,5-dione is sourced from PubChem (CID 704173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).