1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C54H54F7N13O4 — CID 137091681

About 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137091681) has the molecular formula C54H54F7N13O4 and a molecular weight of 1082.10 g/mol. Its IUPAC name is 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137091681
• Molecular Formula: C54H54F7N13O4
• Molecular Weight: 1082.10 g/mol
• Exact Mass: 1081.43
• IUPAC Name: 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccc2F)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCNC1
• InChI: InChI=1S/C19H19F3N4O.C18H19FN4O.C17H16F3N5O2/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;19-15-9-5-4-6-12(15)10-16-21-17-14(18(24)22-16)11-20-23(17)13-7-2-1-3-8-13;18-17(19,20)27-13-4-2-1-3-10(13)7-14-23-15-12(16(26)24-14)9-22-25(15)11-5-6-21-8-11/h4-6,9,11,14H,1-3,7-8,10H2,(H,24,25,27);4-6,9,11,13H,1-3,7-8,10H2,(H,21,22,24);1-4,9,11,21H,5-8H2,(H,23,24,26)
• InChIKey: WFXHVGAWATUMCE-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 211.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.10
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137091681) is 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2cccc(C(F)(F)F)c2)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccc2F)nc2c1cnn2C1CCCCC1.O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCNC1.

What is the InChIKey of 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is WFXHVGAWATUMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O.C18H19FN4O.C17H16F3N5O2/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;19-15-9-5-4-6-12(15)10-16-21-17-14(18(24)22-16)11-20-23(17)13-7-2-1-3-8-13;18-17(19,20)27-13-4-2-1-3-10(13)7-14-23-15-12(16(26)24-14)9-22-25(15)11-5-6-21-8-11/h4-6,9,11,14H,1-3,7-8,10H2,(H,24,25,27);4-6,9,11,13H,1-3,7-8,10H2,(H,21,22,24);1-4,9,11,21H,5-8H2,(H,23,24,26).

What are the key properties of 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1082.10 g/mol, XLogP of 9.73, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-6-[(2-fluorophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-cyclohexyl-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-pyrrolidin-3-yl-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137091681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).