2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

C16H12BrFN2O4 — CID 10715680

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21
InChIInChI=1S/C16H12BrFN2O4/c17-10-4-3-9(11(18)6-10)8-20-15(23)12-2-1-5-19(12)13(16(20)24)7-14(21)22/h1-6,13H,7-8H2,(H,21,22)
InChIKeyRAHLNQZUBSFSOA-UHFFFAOYSA-N
MW395.18 g/mol
LogP2.59
Rot. Bonds4

About 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid

2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (PubChem CID 10715680) has the molecular formula C16H12BrFN2O4 and a molecular weight of 395.18 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
PubChem CID10715680
Molecular FormulaC16H12BrFN2O4
Molecular Weight395.18 g/mol
Exact Mass394.00
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21
InChIInChI=1S/C16H12BrFN2O4/c17-10-4-3-9(11(18)6-10)8-20-15(23)12-2-1-5-19(12)13(16(20)24)7-14(21)22/h1-6,13H,7-8H2,(H,21,22)
InChIKeyRAHLNQZUBSFSOA-UHFFFAOYSA-N
XLogP2.59
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (CID 10715680) is 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The InChIKey is RAHLNQZUBSFSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O4/c17-10-4-3-9(11(18)6-10)8-20-15(23)12-2-1-5-19(12)13(16(20)24)7-14(21)22/h1-6,13H,7-8H2,(H,21,22).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid has a molecular weight of 395.18 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methyl]-1,3-dioxo-4H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 10715680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).