5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid

C17H12FN5O3 — CID 59723028

IUPAC5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C17H12FN5O3/c18-9-1-2-10(11(7-9)17(25)26)15-19-4-3-12(21-15)13-8-14-16(24)20-5-6-23(14)22-13/h1-4,7-8H,5-6H2,(H,20,24)(H,25,26)
InChIKeyQJOSRETZNKXMAU-UHFFFAOYSA-N
MW353.31 g/mol
LogP1.59
Rot. Bonds3

About 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid

5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid (PubChem CID 59723028) has the molecular formula C17H12FN5O3 and a molecular weight of 353.31 g/mol. Its IUPAC name is 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid
PubChem CID59723028
Molecular FormulaC17H12FN5O3
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Name5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1
InChIInChI=1S/C17H12FN5O3/c18-9-1-2-10(11(7-9)17(25)26)15-19-4-3-12(21-15)13-8-14-16(24)20-5-6-23(14)22-13/h1-4,7-8H,5-6H2,(H,20,24)(H,25,26)
InChIKeyQJOSRETZNKXMAU-UHFFFAOYSA-N
XLogP1.59
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid (CID 59723028) is 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid is O=C(O)c1cc(F)ccc1-c1nccc(-c2cc3n(n2)CCNC3=O)n1.
What is the InChIKey of 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid?
The InChIKey is QJOSRETZNKXMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3/c18-9-1-2-10(11(7-9)17(25)26)15-19-4-3-12(21-15)13-8-14-16(24)20-5-6-23(14)22-13/h1-4,7-8H,5-6H2,(H,20,24)(H,25,26).
What are the key properties of 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid?
5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid has a molecular weight of 353.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 59723028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).