tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C104H128F3N25O14 — CID 160989616

About tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 160989616) has the molecular formula C104H128F3N25O14 and a molecular weight of 2009.32 g/mol. Its IUPAC name is tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 160989616
• Molecular Formula: C104H128F3N25O14
• Molecular Weight: 2009.32 g/mol
• Exact Mass: 2008.00
• IUPAC Name: tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: CC(C)(C)OC(=O)N1CCC(n2ncc3c(=O)[nH]c(Cc4ccccc4)nc32)C1.CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1.CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4cccc(C(F)(F)F)c4)nc32)C1.CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccn4)nc32)C1.CC(c1ccccc1)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
• InChI: InChI=1S/C23H26F3N5O3.C21H26N6O3.C21H31N5O3.C21H25N5O3.C18H20N4O2/c1-22(2,3)34-21(33)30-9-5-8-16(13-30)31-19-17(12-27-31)20(32)29-18(28-19)11-14-6-4-7-15(10-14)23(24,25)26;1-21(2,3)30-20(29)26-10-6-8-15(13-26)27-18-16(12-23-27)19(28)25-17(24-18)11-14-7-4-5-9-22-14;1-21(2,3)29-20(28)25-10-6-9-15(13-25)26-18-16(12-22-26)19(27)24-17(23-18)11-14-7-4-5-8-14;1-21(2,3)29-20(28)25-10-9-15(13-25)26-18-16(12-22-26)19(27)24-17(23-18)11-14-7-5-4-6-8-14;1-12(13-5-3-2-4-6-13)16-20-17-15(18(23)21-16)11-19-22(17)14-7-9-24-10-8-14/h4,6-7,10,12,16H,5,8-9,11,13H2,1-3H3,(H,28,29,32);4-5,7,9,12,15H,6,8,10-11,13H2,1-3H3,(H,24,25,28);12,14-15H,4-11,13H2,1-3H3,(H,23,24,27);4-8,12,15H,9-11,13H2,1-3H3,(H,23,24,27);2-6,11-12,14H,7-10H2,1H3,(H,20,21,23)
• InChIKey: TULHNUANMYMGST-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 458.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2009.32
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 160989616) is tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)OC(=O)N1CCC(n2ncc3c(=O)[nH]c(Cc4ccccc4)nc32)C1.CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(CC4CCCC4)nc32)C1.CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4cccc(C(F)(F)F)c4)nc32)C1.CC(C)(C)OC(=O)N1CCCC(n2ncc3c(=O)[nH]c(Cc4ccccn4)nc32)C1.CC(c1ccccc1)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.

What is the InChIKey of tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is TULHNUANMYMGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3.C21H26N6O3.C21H31N5O3.C21H25N5O3.C18H20N4O2/c1-22(2,3)34-21(33)30-9-5-8-16(13-30)31-19-17(12-27-31)20(32)29-18(28-19)11-14-6-4-7-15(10-14)23(24,25)26;1-21(2,3)30-20(29)26-10-6-8-15(13-26)27-18-16(12-23-27)19(28)25-17(24-18)11-14-7-4-5-9-22-14;1-21(2,3)29-20(28)25-10-6-9-15(13-25)26-18-16(12-22-26)19(27)24-17(23-18)11-14-7-4-5-8-14;1-21(2,3)29-20(28)25-10-9-15(13-25)26-18-16(12-22-26)19(27)24-17(23-18)11-14-7-5-4-6-8-14;1-12(13-5-3-2-4-6-13)16-20-17-15(18(23)21-16)11-19-22(17)14-7-9-24-10-8-14/h4,6-7,10,12,16H,5,8-9,11,13H2,1-3H3,(H,28,29,32);4-5,7,9,12,15H,6,8,10-11,13H2,1-3H3,(H,24,25,28);12,14-15H,4-11,13H2,1-3H3,(H,23,24,27);4-8,12,15H,9-11,13H2,1-3H3,(H,23,24,27);2-6,11-12,14H,7-10H2,1H3,(H,20,21,23).

What are the key properties of tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 2009.32 g/mol, XLogP of 15.92, 15 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[6-(cyclopentylmethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-oxo-6-[[3-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 160989616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).