1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone

C17H13FN6O2 — CID 152631700

IUPAC1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone
SMILESCC(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C17H13FN6O2/c1-7(25)9-2-10(12(18)3-13(9)19)15-14-16(26-24-17(14)20)11(6-21-15)8-4-22-23-5-8/h2-6H,19H2,1H3,(H2,20,24)(H,22,23)
InChIKeyZDQYTUBEMHLJFE-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.79
Rot. Bonds3

About 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone

1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone (PubChem CID 152631700) has the molecular formula C17H13FN6O2 and a molecular weight of 352.33 g/mol. Its IUPAC name is 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone
PubChem CID152631700
Molecular FormulaC17H13FN6O2
Molecular Weight352.33 g/mol
Exact Mass352.11
IUPAC Name1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone
SMILESCC(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N
InChIInChI=1S/C17H13FN6O2/c1-7(25)9-2-10(12(18)3-13(9)19)15-14-16(26-24-17(14)20)11(6-21-15)8-4-22-23-5-8/h2-6H,19H2,1H3,(H2,20,24)(H,22,23)
InChIKeyZDQYTUBEMHLJFE-UHFFFAOYSA-N
XLogP2.79
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone (CID 152631700) is 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone is CC(=O)c1cc(-c2ncc(-c3cn[nH]c3)c3onc(N)c23)c(F)cc1N.
What is the InChIKey of 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone?
The InChIKey is ZDQYTUBEMHLJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2/c1-7(25)9-2-10(12(18)3-13(9)19)15-14-16(26-24-17(14)20)11(6-21-15)8-4-22-23-5-8/h2-6H,19H2,1H3,(H2,20,24)(H,22,23).
What are the key properties of 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone?
1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone has a molecular weight of 352.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[3-amino-7-(1H-pyrazol-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-yl]-4-fluorophenyl]ethanone is sourced from PubChem (CID 152631700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).