5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid

C15H9Cl2FN2O3 — CID 68689414

IUPAC5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
InChIInChI=1S/C15H9Cl2FN2O3/c16-10-5-12-14(21)19-6-8(20(12)13(10)17)3-7-1-2-11(18)9(4-7)15(22)23/h1-2,4-6H,3H2,(H,19,21)(H,22,23)
InChIKeyWGWUEZVWFCOYAZ-UHFFFAOYSA-N
MW355.15 g/mol
LogP3.36
Rot. Bonds3

About 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid

5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid (PubChem CID 68689414) has the molecular formula C15H9Cl2FN2O3 and a molecular weight of 355.15 g/mol. Its IUPAC name is 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
PubChem CID68689414
Molecular FormulaC15H9Cl2FN2O3
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F
InChIInChI=1S/C15H9Cl2FN2O3/c16-10-5-12-14(21)19-6-8(20(12)13(10)17)3-7-1-2-11(18)9(4-7)15(22)23/h1-2,4-6H,3H2,(H,19,21)(H,22,23)
InChIKeyWGWUEZVWFCOYAZ-UHFFFAOYSA-N
XLogP3.36
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid (CID 68689414) is 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid is O=C(O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F.
What is the InChIKey of 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is WGWUEZVWFCOYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2O3/c16-10-5-12-14(21)19-6-8(20(12)13(10)17)3-7-1-2-11(18)9(4-7)15(22)23/h1-2,4-6H,3H2,(H,19,21)(H,22,23).
What are the key properties of 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 355.15 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 68689414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).