2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

C15H12ClFN2O3 — CID 89487542

IUPAC2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21
InChIInChI=1S/C15H12ClFN2O3/c16-9-1-2-12(17)11(4-9)8-3-13-15(22)18-6-10(5-14(20)21)19(13)7-8/h1-4,7,10H,5-6H2,(H,18,22)(H,20,21)
InChIKeyMRPDTRIEENRWOD-UHFFFAOYSA-N
MW322.72 g/mol
LogP2.71
Rot. Bonds3

About 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (PubChem CID 89487542) has the molecular formula C15H12ClFN2O3 and a molecular weight of 322.72 g/mol. Its IUPAC name is 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
PubChem CID89487542
Molecular FormulaC15H12ClFN2O3
Molecular Weight322.72 g/mol
Exact Mass322.05
IUPAC Name2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21
InChIInChI=1S/C15H12ClFN2O3/c16-9-1-2-12(17)11(4-9)8-3-13-15(22)18-6-10(5-14(20)21)19(13)7-8/h1-4,7,10H,5-6H2,(H,18,22)(H,20,21)
InChIKeyMRPDTRIEENRWOD-UHFFFAOYSA-N
XLogP2.71
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.72
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (CID 89487542) is 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is O=C(O)CC1CNC(=O)c2cc(-c3cc(Cl)ccc3F)cn21.
What is the InChIKey of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The InChIKey is MRPDTRIEENRWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3/c16-9-1-2-12(17)11(4-9)8-3-13-15(22)18-6-10(5-14(20)21)19(13)7-8/h1-4,7,10H,5-6H2,(H,18,22)(H,20,21).
What are the key properties of 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid has a molecular weight of 322.72 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-chloro-2-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 89487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).