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

C21H19F3N6O2 — CID 135912140

IUPAC1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-n2ccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)17-5-8-29(28-17)16-4-2-1-3-13(16)11-18-26-19-15(20(31)27-18)12-25-30(19)14-6-9-32-10-7-14/h1-5,8,12,14H,6-7,9-11H2,(H,26,27,31)
InChIKeyYPAWAGDXVLAJSB-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.27
Rot. Bonds4

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

1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912140) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912140
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-n2ccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)17-5-8-29(28-17)16-4-2-1-3-13(16)11-18-26-19-15(20(31)27-18)12-25-30(19)14-6-9-32-10-7-14/h1-5,8,12,14H,6-7,9-11H2,(H,26,27,31)
InChIKeyYPAWAGDXVLAJSB-UHFFFAOYSA-N
XLogP3.27
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912140) is 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2-n2ccc(C(F)(F)F)n2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YPAWAGDXVLAJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)17-5-8-29(28-17)16-4-2-1-3-13(16)11-18-26-19-15(20(31)27-18)12-25-30(19)14-6-9-32-10-7-14/h1-5,8,12,14H,6-7,9-11H2,(H,26,27,31).
What are the key properties of 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 444.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).