3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione

C16H18ClN3O2 — CID 16654842

IUPAC3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Cl)=C(N3CCN[C@@H](C)C3)C2=O)cc1
InChIInChI=1S/C16H18ClN3O2/c1-10-3-5-12(6-4-10)20-15(21)13(17)14(16(20)22)19-8-7-18-11(2)9-19/h3-6,11,18H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyFJWWJJDENSJKKM-NSHDSACASA-N
MW319.79 g/mol
LogP1.61
Rot. Bonds2

About 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione

3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione (PubChem CID 16654842) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione
PubChem CID16654842
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(Cl)=C(N3CCN[C@@H](C)C3)C2=O)cc1
InChIInChI=1S/C16H18ClN3O2/c1-10-3-5-12(6-4-10)20-15(21)13(17)14(16(20)22)19-8-7-18-11(2)9-19/h3-6,11,18H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyFJWWJJDENSJKKM-NSHDSACASA-N
XLogP1.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.61
H-Bond Donors ≤ 51
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 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione (CID 16654842) is 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(Cl)=C(N3CCN[C@@H](C)C3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
The InChIKey is FJWWJJDENSJKKM-NSHDSACASA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-3-5-12(6-4-10)20-15(21)13(17)14(16(20)22)19-8-7-18-11(2)9-19/h3-6,11,18H,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione?
3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione has a molecular weight of 319.79 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-methylphenyl)-4-[(3S)-3-methylpiperazin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 16654842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).