1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione

C16H16ClN3O2 — CID 3791826

IUPAC1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
SMILESCc1cc(C)n(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H16ClN3O2/c1-9-4-5-12(7-13(9)17)19-15(21)8-14(16(19)22)20-11(3)6-10(2)18-20/h4-7,14H,8H2,1-3H3
InChIKeyVMXTVPGNAOOTEL-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.97
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione

1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione (PubChem CID 3791826) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
PubChem CID3791826
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione
SMILESCc1cc(C)n(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1
InChIInChI=1S/C16H16ClN3O2/c1-9-4-5-12(7-13(9)17)19-15(21)8-14(16(19)22)20-11(3)6-10(2)18-20/h4-7,14H,8H2,1-3H3
InChIKeyVMXTVPGNAOOTEL-UHFFFAOYSA-N
XLogP2.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.97
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-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione (CID 3791826) is 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione is Cc1cc(C)n(C2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
The InChIKey is VMXTVPGNAOOTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-9-4-5-12(7-13(9)17)19-15(21)8-14(16(19)22)20-11(3)6-10(2)18-20/h4-7,14H,8H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione?
1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione has a molecular weight of 317.78 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).