3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H12F4N4O2 — CID 140875028

IUPAC3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1ccc(OC(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]cnc21
InChIInChI=1S/C15H12F4N4O2/c1-8(9-2-4-10(5-3-9)25-15(17,18)19)23-13-12(11(6-16)22-23)14(24)21-7-20-13/h2-5,7-8H,6H2,1H3,(H,20,21,24)
InChIKeyYFPAONBRANTJQV-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.10
Rot. Bonds4

About 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 140875028) has the molecular formula C15H12F4N4O2 and a molecular weight of 356.28 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID140875028
Molecular FormulaC15H12F4N4O2
Molecular Weight356.28 g/mol
Exact Mass356.09
IUPAC Name3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1ccc(OC(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]cnc21
InChIInChI=1S/C15H12F4N4O2/c1-8(9-2-4-10(5-3-9)25-15(17,18)19)23-13-12(11(6-16)22-23)14(24)21-7-20-13/h2-5,7-8H,6H2,1H3,(H,20,21,24)
InChIKeyYFPAONBRANTJQV-UHFFFAOYSA-N
XLogP3.10
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276301
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436
3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106725
1-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875029
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875027
3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106852
4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 142492924
3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289743
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 140875028) is 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(c1ccc(OC(F)(F)F)cc1)n1nc(CF)c2c(=O)[nH]cnc21.
What is the InChIKey of 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YFPAONBRANTJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O2/c1-8(9-2-4-10(5-3-9)25-15(17,18)19)23-13-12(11(6-16)22-23)14(24)21-7-20-13/h2-5,7-8H,6H2,1H3,(H,20,21,24).
What are the key properties of 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 356.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 140875028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).