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

C21H19F3N6O2 — CID 135912148

IUPAC1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cc(C(F)(F)F)ccc2-n2cccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)14-2-3-17(29-7-1-6-25-29)13(10-14)11-18-27-19-16(20(31)28-18)12-26-30(19)15-4-8-32-9-5-15/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H,27,28,31)
InChIKeyDKGXBMGHVFVBEI-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.27
Rot. Bonds4

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

1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912148) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912148
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cc(C(F)(F)F)ccc2-n2cccn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)14-2-3-17(29-7-1-6-25-29)13(10-14)11-18-27-19-16(20(31)28-18)12-26-30(19)15-4-8-32-9-5-15/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H,27,28,31)
InChIKeyDKGXBMGHVFVBEI-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-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912148) is 1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2cc(C(F)(F)F)ccc2-n2cccn2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DKGXBMGHVFVBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)14-2-3-17(29-7-1-6-25-29)13(10-14)11-18-27-19-16(20(31)28-18)12-26-30(19)15-4-8-32-9-5-15/h1-3,6-7,10,12,15H,4-5,8-9,11H2,(H,27,28,31).
What are the key properties of 1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)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-pyrazol-1-yl-5-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).