1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione

C16H17N3O2 — CID 174170204

IUPAC1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione
SMILESCn1cc(C2(C)C(=O)CN(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C16H17N3O2/c1-16(13-8-17-18(2)10-13)14(20)11-19(15(16)21)9-12-6-4-3-5-7-12/h3-8,10H,9,11H2,1-2H3
InChIKeySGGMWQGQJLCIEU-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.29
Rot. Bonds3

About 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione

1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione (PubChem CID 174170204) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione
PubChem CID174170204
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione
SMILESCn1cc(C2(C)C(=O)CN(Cc3ccccc3)C2=O)cn1
InChIInChI=1S/C16H17N3O2/c1-16(13-8-17-18(2)10-13)14(20)11-19(15(16)21)9-12-6-4-3-5-7-12/h3-8,10H,9,11H2,1-2H3
InChIKeySGGMWQGQJLCIEU-UHFFFAOYSA-N
XLogP1.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione?
The IUPAC name of 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione (CID 174170204) is 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione is Cn1cc(C2(C)C(=O)CN(Cc3ccccc3)C2=O)cn1.
What is the InChIKey of 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione?
The InChIKey is SGGMWQGQJLCIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(13-8-17-18(2)10-13)14(20)11-19(15(16)21)9-12-6-4-3-5-7-12/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione?
1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione has a molecular weight of 283.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-2,4-dione is sourced from PubChem (CID 174170204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).