ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate

C15H11FN4O4 — CID 89023206

IUPACethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C=O)c[nH]c23)n[nH]1
InChIInChI=1S/C15H11FN4O4/c1-2-24-15(23)10-3-9(19-20-10)13-14-12(8(16)5-18-13)7(4-17-14)11(22)6-21/h3-6,17H,2H2,1H3,(H,19,20)
InChIKeyFICMGJIUXJMZRJ-UHFFFAOYSA-N
MW330.28 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate

ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate (PubChem CID 89023206) has the molecular formula C15H11FN4O4 and a molecular weight of 330.28 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate
PubChem CID89023206
Molecular FormulaC15H11FN4O4
Molecular Weight330.28 g/mol
Exact Mass330.08
IUPAC Nameethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C=O)c[nH]c23)n[nH]1
InChIInChI=1S/C15H11FN4O4/c1-2-24-15(23)10-3-9(19-20-10)13-14-12(8(16)5-18-13)7(4-17-14)11(22)6-21/h3-6,17H,2H2,1H3,(H,19,20)
InChIKeyFICMGJIUXJMZRJ-UHFFFAOYSA-N
XLogP1.65
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate (CID 89023206) is ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C=O)c[nH]c23)n[nH]1.
What is the InChIKey of ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is FICMGJIUXJMZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O4/c1-2-24-15(23)10-3-9(19-20-10)13-14-12(8(16)5-18-13)7(4-17-14)11(22)6-21/h3-6,17H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate?
ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 330.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-3-oxaldehydoyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 89023206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).