1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione

C19H15ClN2O4 — CID 95917617

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O4/c20-15-4-1-13(2-5-15)10-21-7-8-22(19(24)18(21)23)11-14-3-6-16-17(9-14)26-12-25-16/h1-9H,10-12H2
InChIKeyQMLMELHYDQEIDU-UHFFFAOYSA-N
MW370.79 g/mol
LogP2.49
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione

1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione (PubChem CID 95917617) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
PubChem CID95917617
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
SMILESO=c1c(=O)n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O4/c20-15-4-1-13(2-5-15)10-21-7-8-22(19(24)18(21)23)11-14-3-6-16-17(9-14)26-12-25-16/h1-9H,10-12H2
InChIKeyQMLMELHYDQEIDU-UHFFFAOYSA-N
XLogP2.49
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 95917597
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917524
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
2-(1,3-benzodioxol-5-yl)-5-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53332204
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
3-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-sulfanylidene-1H-quinazolin-4-one
CID 5049873
1-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methyl]piperazine-2,3-dione
CID 167997631
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
CID 46337475
2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919526

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione (CID 95917617) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione is O=c1c(=O)n(Cc2ccc3c(c2)OCO3)ccn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione?
The InChIKey is QMLMELHYDQEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c20-15-4-1-13(2-5-15)10-21-7-8-22(19(24)18(21)23)11-14-3-6-16-17(9-14)26-12-25-16/h1-9H,10-12H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione has a molecular weight of 370.79 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione is sourced from PubChem (CID 95917617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).