3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one

C18H14ClN3O3 — CID 46337475

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
SMILESO=c1c(NCc2ccc3c(c2)OCO3)nccn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3/c19-13-2-4-14(5-3-13)22-8-7-20-17(18(22)23)21-10-12-1-6-15-16(9-12)25-11-24-15/h1-9H,10-11H2,(H,20,21)
InChIKeyDFORLPHWZAHKBV-UHFFFAOYSA-N
MW355.78 g/mol
LogP3.23
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one

3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one (PubChem CID 46337475) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
PubChem CID46337475
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one
SMILESO=c1c(NCc2ccc3c(c2)OCO3)nccn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3/c19-13-2-4-14(5-3-13)22-8-7-20-17(18(22)23)21-10-12-1-6-15-16(9-12)25-11-24-15/h1-9H,10-11H2,(H,20,21)
InChIKeyDFORLPHWZAHKBV-UHFFFAOYSA-N
XLogP3.23
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-propan-2-ylphenyl)pyrazin-2-one
CID 46337596
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methoxyphenyl)pyrazin-2-one
CID 46337486
3-(1,3-benzodioxol-5-ylmethylamino)-1-[3-(trifluoromethyl)phenyl]pyrazin-2-one
CID 46337519
3-[(4-chlorophenyl)methylamino]-1-(4-fluorophenyl)pyrazin-2-one
CID 20941583
1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
CID 20941705
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
3-[(3,4-dimethoxyphenyl)methylamino]-1-(4-methoxyphenyl)pyrazin-2-one
CID 18591886
3-(1,3-benzodioxol-5-ylmethylamino)-4-[(3-chlorophenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 86207063
N-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 53118441
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5021434
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
4-chloro-2-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pyridazin-3-one
CID 133286941

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one (CID 46337475) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one is O=c1c(NCc2ccc3c(c2)OCO3)nccn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one?
The InChIKey is DFORLPHWZAHKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-13-2-4-14(5-3-13)22-8-7-20-17(18(22)23)21-10-12-1-6-15-16(9-12)25-11-24-15/h1-9H,10-11H2,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one?
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one has a molecular weight of 355.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-chlorophenyl)pyrazin-2-one is sourced from PubChem (CID 46337475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).