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

C13H9F3N4O — CID 135443903

IUPAC3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C13H9F3N4O/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)
InChIKeyWSJIXYHTQQHLRW-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.44
Rot. Bonds1

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

3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135443903) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135443903
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2ccccc2)c2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C13H9F3N4O/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21)
InChIKeyWSJIXYHTQQHLRW-UHFFFAOYSA-N
XLogP2.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Pyrazolo(4,3-c)pyridine-4,6-diol, 3-amino-2-phenyl-
CID 135419024
2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
1,7-Dihydro-3,6-dimethyl-1-phenyl-4H-pyrazolo[3,4-b]pyridin-4-one
CID 135403969
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
4-(Difluoromethyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135646605
1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135521595
N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]-2-fluorobenzamide
CID 135753074
N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-4-fluorobenzamide
CID 135753076
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 135753094
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566
N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 732509

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135443903) is 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nn(-c2ccccc2)c2nc(C(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WSJIXYHTQQHLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-7-9-10(17-12(13(14,15)16)18-11(9)21)20(19-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,17,18,21).
What are the key properties of 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 294.24 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135443903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).