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

C12H13F3N4O2 — CID 178026648

IUPAC6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)(F)F)nn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C12H13F3N4O2/c1-6-16-10-8(11(20)17-6)9(12(13,14)15)18-19(10)7-2-4-21-5-3-7/h7H,2-5H2,1H3,(H,16,17,20)
InChIKeyWVTLRRZVFHDALA-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.80
Rot. Bonds1

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

6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 178026648) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID178026648
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C(F)(F)F)nn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C12H13F3N4O2/c1-6-16-10-8(11(20)17-6)9(12(13,14)15)18-19(10)7-2-4-21-5-3-7/h7H,2-5H2,1H3,(H,16,17,20)
InChIKeyWVTLRRZVFHDALA-UHFFFAOYSA-N
XLogP1.80
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 178026648) is 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C(F)(F)F)nn2C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WVTLRRZVFHDALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-6-16-10-8(11(20)17-6)9(12(13,14)15)18-19(10)7-2-4-21-5-3-7/h7H,2-5H2,1H3,(H,16,17,20).
What are the key properties of 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 302.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(oxan-4-yl)-3-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 178026648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).