1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione

C14H10Cl2FN3O2 — CID 19585738

IUPAC1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C14H10Cl2FN3O2/c15-9-2-1-3-11(17)8(9)6-19-7-10(16)14(18-19)20-12(21)4-5-13(20)22/h1-3,7H,4-6H2
InChIKeyDQEGKTDAFBOPJC-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.03
Rot. Bonds3

About 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione

1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione (PubChem CID 19585738) has the molecular formula C14H10Cl2FN3O2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione
PubChem CID19585738
Molecular FormulaC14H10Cl2FN3O2
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C14H10Cl2FN3O2/c15-9-2-1-3-11(17)8(9)6-19-7-10(16)14(18-19)20-12(21)4-5-13(20)22/h1-3,7H,4-6H2
InChIKeyDQEGKTDAFBOPJC-UHFFFAOYSA-N
XLogP3.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.03
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-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione (CID 19585738) is 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1nn(Cc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
The InChIKey is DQEGKTDAFBOPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FN3O2/c15-9-2-1-3-11(17)8(9)6-19-7-10(16)14(18-19)20-12(21)4-5-13(20)22/h1-3,7H,4-6H2.
What are the key properties of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione?
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione has a molecular weight of 342.16 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 19585738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).