3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H13F5N4O — CID 137106459

IUPAC3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2C(C)c2ccc(C(F)(F)F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H13F5N4O/c1-7(9-3-4-10(11(18)5-9)16(19,20)21)25-14-13(12(6-17)24-25)15(26)23-8(2)22-14/h3-5,7H,6H2,1-2H3,(H,22,23,26)
InChIKeyJQJZVVVXIMLNMS-UHFFFAOYSA-N
MW372.30 g/mol
LogP3.66
Rot. Bonds3

About 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106459) has the molecular formula C16H13F5N4O and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106459
Molecular FormulaC16H13F5N4O
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CF)nn2C(C)c2ccc(C(F)(F)F)c(F)c2)c(=O)[nH]1
InChIInChI=1S/C16H13F5N4O/c1-7(9-3-4-10(11(18)5-9)16(19,20)21)25-14-13(12(6-17)24-25)15(26)23-8(2)22-14/h3-5,7H,6H2,1-2H3,(H,22,23,26)
InChIKeyJQJZVVVXIMLNMS-UHFFFAOYSA-N
XLogP3.66
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)-6-methyl-1-[(1R)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106833
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106641
3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277576
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106530
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
1-[(1S)-1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276501
1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067180
3-(fluoromethyl)-1-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137306278
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106459) is 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CF)nn2C(C)c2ccc(C(F)(F)F)c(F)c2)c(=O)[nH]1.
What is the InChIKey of 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JQJZVVVXIMLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O/c1-7(9-3-4-10(11(18)5-9)16(19,20)21)25-14-13(12(6-17)24-25)15(26)23-8(2)22-14/h3-5,7H,6H2,1-2H3,(H,22,23,26).
What are the key properties of 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 372.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).