3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C14H14Cl2N4O2 — CID 52943093

IUPAC3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(c3ccncc3Cl)C2=O)CC1
InChIInChI=1S/C14H14Cl2N4O2/c1-18-4-6-19(7-5-18)12-11(16)13(21)20(14(12)22)10-2-3-17-8-9(10)15/h2-3,8H,4-7H2,1H3
InChIKeyWHAYVABKTWFIAA-UHFFFAOYSA-N
MW341.20 g/mol
LogP1.31
Rot. Bonds2

About 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 52943093) has the molecular formula C14H14Cl2N4O2 and a molecular weight of 341.20 g/mol. Its IUPAC name is 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID52943093
Molecular FormulaC14H14Cl2N4O2
Molecular Weight341.20 g/mol
Exact Mass340.05
IUPAC Name3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(Cl)C(=O)N(c3ccncc3Cl)C2=O)CC1
InChIInChI=1S/C14H14Cl2N4O2/c1-18-4-6-19(7-5-18)12-11(16)13(21)20(14(12)22)10-2-3-17-8-9(10)15/h2-3,8H,4-7H2,1H3
InChIKeyWHAYVABKTWFIAA-UHFFFAOYSA-N
XLogP1.31
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-4-(3-chloro-4-pyridinyl)piperazine
CID 133352048
3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 16654676
3-chloro-4-(3-methylazetidin-1-yl)pyridine
CID 142532055
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378
(4S)-4-[4-(3-chloro-4-pyridinyl)piperazine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 97242543
4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 102538690
7-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-methylquinazolin-4-one
CID 126896880
3-chloro-4-[4-(1-chloroethyl)piperidin-1-yl]pyridine
CID 106838460
1-(3-chloro-4-pyridinyl)-4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine
CID 133358239
1-(2,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110550918
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545678
methyl 2-[3-chloro-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzoate
CID 1180128

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 52943093) is 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is CN1CCN(C2=C(Cl)C(=O)N(c3ccncc3Cl)C2=O)CC1.
What is the InChIKey of 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is WHAYVABKTWFIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2/c1-18-4-6-19(7-5-18)12-11(16)13(21)20(14(12)22)10-2-3-17-8-9(10)15/h2-3,8H,4-7H2,1H3.
What are the key properties of 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 341.20 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 52943093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).