tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C104H122Cl2FN25O13 — CID 162102411

About tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 162102411) has the molecular formula C104H122Cl2FN25O13 and a molecular weight of 2020.19 g/mol. Its IUPAC name is tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 162102411
• Molecular Formula: C104H122Cl2FN25O13
• Molecular Weight: 2020.19 g/mol
• Exact Mass: 2017.90
• IUPAC Name: tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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(c1ccccc1)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.CCCCc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=c1[nH]c(CCC2CCCC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)cc2Cl)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2Cl)nc2c1cnn2C1CCOCC1
• InChI: InChI=1S/C21H25N5O3.C18H20N4O2.C17H16ClFN4O2.C17H17ClN4O2.C17H24N4O2.C14H20N4O2/c1-21(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;18-14-8-11(19)2-1-10(14)7-15-21-16-13(17(24)22-15)9-20-23(16)12-3-5-25-6-4-12;18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12;22-17-14-11-18-21(13-7-9-23-10-8-13)16(14)19-15(20-17)6-5-12-3-1-2-4-12;1-2-3-4-12-16-13-11(14(19)17-12)9-15-18(13)10-5-7-20-8-6-10/h4-8,12,15H,9-11,13H2,1-3H3,(H,23,24,27);2-6,11-12,14H,7-10H2,1H3,(H,20,21,23);1-2,8-9,12H,3-7H2,(H,21,22,24);1-4,10,12H,5-9H2,(H,20,21,23);11-13H,1-10H2,(H,19,20,22);9-10H,2-8H2,1H3,(H,16,17,19)
• InChIKey: ZFBHFSZQZUSNIP-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 457.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2020.19
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 162102411) is tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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(c1ccccc1)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.CCCCc1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.O=c1[nH]c(CCC2CCCC2)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccc(F)cc2Cl)nc2c1cnn2C1CCOCC1.O=c1[nH]c(Cc2ccccc2Cl)nc2c1cnn2C1CCOCC1.

What is the InChIKey of tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ZFBHFSZQZUSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3.C18H20N4O2.C17H16ClFN4O2.C17H17ClN4O2.C17H24N4O2.C14H20N4O2/c1-21(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;18-14-8-11(19)2-1-10(14)7-15-21-16-13(17(24)22-15)9-20-23(16)12-3-5-25-6-4-12;18-14-4-2-1-3-11(14)9-15-20-16-13(17(23)21-15)10-19-22(16)12-5-7-24-8-6-12;22-17-14-11-18-21(13-7-9-23-10-8-13)16(14)19-15(20-17)6-5-12-3-1-2-4-12;1-2-3-4-12-16-13-11(14(19)17-12)9-15-18(13)10-5-7-20-8-6-10/h4-8,12,15H,9-11,13H2,1-3H3,(H,23,24,27);2-6,11-12,14H,7-10H2,1H3,(H,20,21,23);1-2,8-9,12H,3-7H2,(H,21,22,24);1-4,10,12H,5-9H2,(H,20,21,23);11-13H,1-10H2,(H,19,20,22);9-10H,2-8H2,1H3,(H,16,17,19).

What are the key properties of tert-butyl 3-(6-benzyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 2020.19 g/mol, XLogP of 15.49, 20 rotatable bonds, 6 hydrogen bond donors, and 31 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;6-butyl-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chloro-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;6-(2-cyclopentylethyl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(oxan-4-yl)-6-(1-phenylethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 162102411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).