1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

C16H16ClN3O2 — CID 71984735

IUPAC1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(CC2CC(=O)N(Cc3ccccc3Cl)C2=O)cn1
InChIInChI=1S/C16H16ClN3O2/c1-19-9-11(8-18-19)6-13-7-15(21)20(16(13)22)10-12-4-2-3-5-14(12)17/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyPPOKKSVLCQGLPX-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.19
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione

1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 71984735) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
PubChem CID71984735
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
SMILESCn1cc(CC2CC(=O)N(Cc3ccccc3Cl)C2=O)cn1
InChIInChI=1S/C16H16ClN3O2/c1-19-9-11(8-18-19)6-13-7-15(21)20(16(13)22)10-12-4-2-3-5-14(12)17/h2-5,8-9,13H,6-7,10H2,1H3
InChIKeyPPOKKSVLCQGLPX-UHFFFAOYSA-N
XLogP2.19
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.19
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-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione (CID 71984735) is 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is Cn1cc(CC2CC(=O)N(Cc3ccccc3Cl)C2=O)cn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is PPOKKSVLCQGLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-19-9-11(8-18-19)6-13-7-15(21)20(16(13)22)10-12-4-2-3-5-14(12)17/h2-5,8-9,13H,6-7,10H2,1H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione?
1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 317.78 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 71984735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).