5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C16H14F3N3O2 — CID 82273599

IUPAC5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(COc3ccccc3)c[nH]n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C16H14F3N3O2/c1-10-13(7-16(17,18)19)15(23)22-14(21-10)11(8-20-22)9-24-12-5-3-2-4-6-12/h2-6,8,20H,7,9H2,1H3
InChIKeyOSCNEVYGGSNXSD-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.01
Rot. Bonds4

About 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 82273599) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID82273599
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(COc3ccccc3)c[nH]n2c(=O)c1CC(F)(F)F
InChIInChI=1S/C16H14F3N3O2/c1-10-13(7-16(17,18)19)15(23)22-14(21-10)11(8-20-22)9-24-12-5-3-2-4-6-12/h2-6,8,20H,7,9H2,1H3
InChIKeyOSCNEVYGGSNXSD-UHFFFAOYSA-N
XLogP3.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 82273599) is 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(COc3ccccc3)c[nH]n2c(=O)c1CC(F)(F)F.
What is the InChIKey of 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OSCNEVYGGSNXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-10-13(7-16(17,18)19)15(23)22-14(21-10)11(8-20-22)9-24-12-5-3-2-4-6-12/h2-6,8,20H,7,9H2,1H3.
What are the key properties of 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 337.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(phenoxymethyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 82273599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).