2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid

C15H11FN4O5 — CID 59511177

IUPAC2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)O)c[nH]c23)n[nH]1
InChIInChI=1S/C15H11FN4O5/c1-2-25-15(24)9-3-8(19-20-9)11-12-10(7(16)5-18-11)6(4-17-12)13(21)14(22)23/h3-5,17H,2H2,1H3,(H,19,20)(H,22,23)
InChIKeyFQEDJKXUGWEEAY-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.54
Rot. Bonds5

About 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid

2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid (PubChem CID 59511177) has the molecular formula C15H11FN4O5 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
PubChem CID59511177
Molecular FormulaC15H11FN4O5
Molecular Weight346.27 g/mol
Exact Mass346.07
IUPAC Name2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)O)c[nH]c23)n[nH]1
InChIInChI=1S/C15H11FN4O5/c1-2-25-15(24)9-3-8(19-20-9)11-12-10(7(16)5-18-11)6(4-17-12)13(21)14(22)23/h3-5,17H,2H2,1H3,(H,19,20)(H,22,23)
InChIKeyFQEDJKXUGWEEAY-UHFFFAOYSA-N
XLogP1.54
TPSA138.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid (CID 59511177) is 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid is CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)O)c[nH]c23)n[nH]1.
What is the InChIKey of 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
The InChIKey is FQEDJKXUGWEEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O5/c1-2-25-15(24)9-3-8(19-20-9)11-12-10(7(16)5-18-11)6(4-17-12)13(21)14(22)23/h3-5,17H,2H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid?
2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid has a molecular weight of 346.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-ethoxycarbonyl-1H-pyrazol-3-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 59511177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).