6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H18F3N5O2 — CID 137106809

IUPAC6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(-c2nc3c(c(C)nn3C(C)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)c(C)o1
InChIInChI=1S/C20H18F3N5O2/c1-9-15-18(25-17(26-19(15)29)16-11(3)30-12(4)24-16)28(27-9)10(2)13-5-7-14(8-6-13)20(21,22)23/h5-8,10H,1-4H3,(H,25,26,29)
InChIKeyDBKSQTRPYCDVET-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.33
Rot. Bonds3

About 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106809) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106809
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(-c2nc3c(c(C)nn3C(C)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)c(C)o1
InChIInChI=1S/C20H18F3N5O2/c1-9-15-18(25-17(26-19(15)29)16-11(3)30-12(4)24-16)28(27-9)10(2)13-5-7-14(8-6-13)20(21,22)23/h5-8,10H,1-4H3,(H,25,26,29)
InChIKeyDBKSQTRPYCDVET-UHFFFAOYSA-N
XLogP4.33
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
6-cyclopentyl-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106763
1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106550
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
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

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106809) is 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc(-c2nc3c(c(C)nn3C(C)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)c(C)o1.
What is the InChIKey of 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DBKSQTRPYCDVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-9-15-18(25-17(26-19(15)29)16-11(3)30-12(4)24-16)28(27-9)10(2)13-5-7-14(8-6-13)20(21,22)23/h5-8,10H,1-4H3,(H,25,26,29).
What are the key properties of 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 417.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethyl-1,3-oxazol-4-yl)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).