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

C11H12F3N3O3 — CID 118165650

IUPAC4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCCn2nc(C(F)(F)F)cc21
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-6-8-16(4-1-5-17(8)15-7)9(18)2-3-10(19)20/h6H,1-5H2,(H,19,20)
InChIKeySKVSVWDODGQNAS-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.50
Rot. Bonds3

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

4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid (PubChem CID 118165650) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid
PubChem CID118165650
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCCn2nc(C(F)(F)F)cc21
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)7-6-8-16(4-1-5-17(8)15-7)9(18)2-3-10(19)20/h6H,1-5H2,(H,19,20)
InChIKeySKVSVWDODGQNAS-UHFFFAOYSA-N
XLogP1.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid (CID 118165650) is 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid is O=C(O)CCC(=O)N1CCCn2nc(C(F)(F)F)cc21.
What is the InChIKey of 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid?
The InChIKey is SKVSVWDODGQNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)7-6-8-16(4-1-5-17(8)15-7)9(18)2-3-10(19)20/h6H,1-5H2,(H,19,20).
What are the key properties of 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid?
4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]butanoic acid is sourced from PubChem (CID 118165650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).