1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione

C16H15ClFN3O2 — CID 661506

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(CC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H15ClFN3O2/c1-9-5-10(2)20(19-9)8-11-6-15(22)21(16(11)23)12-3-4-14(18)13(17)7-12/h3-5,7,11H,6,8H2,1-2H3
InChIKeyRJOWOSLULMEQIJ-UHFFFAOYSA-N
MW335.77 g/mol
LogP2.87
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 661506) has the molecular formula C16H15ClFN3O2 and a molecular weight of 335.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
PubChem CID661506
Molecular FormulaC16H15ClFN3O2
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)n(CC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H15ClFN3O2/c1-9-5-10(2)20(19-9)8-11-6-15(22)21(16(11)23)12-3-4-14(18)13(17)7-12/h3-5,7,11H,6,8H2,1-2H3
InChIKeyRJOWOSLULMEQIJ-UHFFFAOYSA-N
XLogP2.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione (CID 661506) is 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione is Cc1cc(C)n(CC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is RJOWOSLULMEQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2/c1-9-5-10(2)20(19-9)8-11-6-15(22)21(16(11)23)12-3-4-14(18)13(17)7-12/h3-5,7,11H,6,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 335.77 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 661506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).