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

C17H14Cl2N2O4 — CID 10500030

IUPAC3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid
SMILESO=C(O)CCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIInChI=1S/C17H14Cl2N2O4/c18-11-4-3-10(8-12(11)19)9-21-16(24)13-2-1-7-20(13)14(17(21)25)5-6-15(22)23/h1-4,7-8,14H,5-6,9H2,(H,22,23)
InChIKeyIDKAQALCVMXVGC-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.38
Rot. Bonds5

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

3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid (PubChem CID 10500030) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid
PubChem CID10500030
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Name3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid
SMILESO=C(O)CCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21
InChIInChI=1S/C17H14Cl2N2O4/c18-11-4-3-10(8-12(11)19)9-21-16(24)13-2-1-7-20(13)14(17(21)25)5-6-15(22)23/h1-4,7-8,14H,5-6,9H2,(H,22,23)
InChIKeyIDKAQALCVMXVGC-UHFFFAOYSA-N
XLogP3.38
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2'-[(3,4-Dichlorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
CID 10500692
[2-(3,4-Dichloro-benzyl)-1,3-dioxo-1,2,3,4-tetrahydro-pyrrolo[1,2-a]pyrazin-4-yl]-acetic acid
CID 10642706
2-[(3,4-Dichlorophenyl)methyl]-7-(piperidine-1-carbonyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 137648115
5,6-Dichloro-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
CID 24046762
(3S,12S,15S,17R)-17-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(3-fluoropyridine-4-carbonyl)amino]-2,9,14-trioxo-1,8,13-triazabicyclo[13.3.0]octadecane-12-carboxylic acid
CID 145931646
Tert-butyl 3-[6-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]propanoate
CID 132469101
[3-(3,4-Dichlorophenyl)-3-(2-hydroxyethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 54153604
[7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetic acid
CID 56766546
Ethyl 1-(1-(4-chlorobenzyl)-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 68380169
1-(1-(4-chlorobenzyl)-1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 68380205
[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-propan-2-ylcarbamic acid
CID 68815739
2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
CID 118492423

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid (CID 10500030) is 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid is O=C(O)CCC1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c2cccn21.
What is the InChIKey of 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid?
The InChIKey is IDKAQALCVMXVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c18-11-4-3-10(8-12(11)19)9-21-16(24)13-2-1-7-20(13)14(17(21)25)5-6-15(22)23/h1-4,7-8,14H,5-6,9H2,(H,22,23).
What are the key properties of 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid?
3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid has a molecular weight of 381.22 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dichlorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]propanoic acid is sourced from PubChem (CID 10500030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).