methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate

C18H16Cl2N2O4 — CID 10620686

IUPACmethyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate
SMILESCOC(=O)CCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIInChI=1S/C18H16Cl2N2O4/c1-26-16(23)7-6-15-18(25)22(17(24)14-3-2-8-21(14)15)10-11-4-5-12(19)13(20)9-11/h2-5,8-9,15H,6-7,10H2,1H3
InChIKeyPXDVHTPVQATLDR-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.47
Rot. Bonds5

About methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate

methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate (PubChem CID 10620686) has the molecular formula C18H16Cl2N2O4 and a molecular weight of 395.24 g/mol. Its IUPAC name is methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate
PubChem CID10620686
Molecular FormulaC18H16Cl2N2O4
Molecular Weight395.24 g/mol
Exact Mass394.05
IUPAC Namemethyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate
SMILESCOC(=O)CCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIInChI=1S/C18H16Cl2N2O4/c1-26-16(23)7-6-15-18(25)22(17(24)14-3-2-8-21(14)15)10-11-4-5-12(19)13(20)9-11/h2-5,8-9,15H,6-7,10H2,1H3
InChIKeyPXDVHTPVQATLDR-UHFFFAOYSA-N
XLogP3.47
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate (CID 10620686) is methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate is COC(=O)CCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21.
What is the InChIKey of methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate?
The InChIKey is PXDVHTPVQATLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4/c1-26-16(23)7-6-15-18(25)22(17(24)14-3-2-8-21(14)15)10-11-4-5-12(19)13(20)9-11/h2-5,8-9,15H,6-7,10H2,1H3.
What are the key properties of methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate?
methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate has a molecular weight of 395.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoate is sourced from PubChem (CID 10620686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).