3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid

C16H12F3N3O2 — CID 66963581

IUPAC3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid
SMILESO=C(O)C(Cc1ccnc2ccnn12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)15(14(23)24,11-4-2-1-3-5-11)10-12-6-8-20-13-7-9-21-22(12)13/h1-9H,10H2,(H,23,24)
InChIKeyGKAGVGILECJQOO-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.86
Rot. Bonds4

About 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid

3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid (PubChem CID 66963581) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid
PubChem CID66963581
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid
SMILESO=C(O)C(Cc1ccnc2ccnn12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)15(14(23)24,11-4-2-1-3-5-11)10-12-6-8-20-13-7-9-21-22(12)13/h1-9H,10H2,(H,23,24)
InChIKeyGKAGVGILECJQOO-UHFFFAOYSA-N
XLogP2.86
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid (CID 66963581) is 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid is O=C(O)C(Cc1ccnc2ccnn12)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid?
The InChIKey is GKAGVGILECJQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)15(14(23)24,11-4-2-1-3-5-11)10-12-6-8-20-13-7-9-21-22(12)13/h1-9H,10H2,(H,23,24).
What are the key properties of 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid?
3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid has a molecular weight of 335.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-phenyl-2-(pyrazolo[1,5-a]pyrimidin-7-ylmethyl)propanoic acid is sourced from PubChem (CID 66963581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).