1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C50H58F3N13O4 — CID 137131667

About 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137131667) has the molecular formula C50H58F3N13O4 and a molecular weight of 962.09 g/mol. Its IUPAC name is 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137131667
• Molecular Formula: C50H58F3N13O4
• Molecular Weight: 962.09 g/mol
• Exact Mass: 961.47
• IUPAC Name: 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CCC(C)Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCCC1
• InChI: InChI=1S/C19H19F3N4O.C16H17N5O.C15H22N4O2/c20-19(21,22)13-6-4-5-12(9-13)10-16-24-17-15(18(27)25-16)11-23-26(17)14-7-2-1-3-8-14;22-16-13-10-18-21(12-6-1-2-7-12)15(13)19-14(20-16)9-11-5-3-4-8-17-11;1-3-10(2)8-13-17-14-12(15(20)18-13)9-16-19(14)11-4-6-21-7-5-11/h4-6,9,11,14H,1-3,7-8,10H2,(H,24,25,27);3-5,8,10,12H,1-2,6-7,9H2,(H,19,20,22);9-11H,3-8H2,1-2H3,(H,17,18,20)
• InChIKey: YBKKSVVEVBSNTL-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 212.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.09
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137131667) is 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(C)Cc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCCC1.

What is the InChIKey of 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is YBKKSVVEVBSNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O.C16H17N5O.C15H22N4O2/c20-19(21,22)13-6-4-5-12(9-13)10-16-24-17-15(18(27)25-16)11-23-26(17)14-7-2-1-3-8-14;22-16-13-10-18-21(12-6-1-2-7-12)15(13)19-14(20-16)9-11-5-3-4-8-17-11;1-3-10(2)8-13-17-14-12(15(20)18-13)9-16-19(14)11-4-6-21-7-5-11/h4-6,9,11,14H,1-3,7-8,10H2,(H,24,25,27);3-5,8,10,12H,1-2,6-7,9H2,(H,19,20,22);9-11H,3-8H2,1-2H3,(H,17,18,20).

What are the key properties of 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 962.09 g/mol, XLogP of 8.51, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclopentyl-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-methylbutyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137131667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).