4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate

C147H195ClN34O47S6 — CID 163845650

About 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate

4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate (PubChem CID 163845650) has the molecular formula C147H195ClN34O47S6 and a molecular weight of 3418.22 g/mol. Its IUPAC name is 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate.

Molecular Properties

• Compound Name: 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate
• PubChem CID: 163845650
• Molecular Formula: C147H195ClN34O47S6
• Molecular Weight: 3418.22 g/mol
• Exact Mass: 3415.19
• IUPAC Name: 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(CO)O[N+](=O)[O-])CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(CO)O[N+](=O)[O-])CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(CO)O[N+](=O)[O-])CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O)C(=O)OC)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O[N+](=O)[O-])C(=O)OC)CC4)ccc3OCC)nc12.COC(=O)C(O)C1CCNCC1
• InChI: InChI=1S/C25H32N6O9S.C25H33N5O7S.3C24H32N6O8S.C17H19ClN4O4S.C8H15NO3/c1-5-7-18-20-21(29(3)28-18)24(32)27-23(26-20)17-14-16(8-9-19(17)39-6-2)41(36,37)30-12-10-15(11-13-30)22(25(33)38-4)40-31(34)35;1-5-7-18-20-21(29(3)28-18)24(32)27-23(26-20)17-14-16(8-9-19(17)37-6-2)38(34,35)30-12-10-15(11-13-30)22(31)25(33)36-4;3*1-4-6-18-21-22(28(3)27-18)24(32)26-23(25-21)17-13-16(7-8-19(17)37-5-2)39(35,36)29-11-9-15(10-12-29)20(14-31)38-30(33)34;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-12-8(11)7(10)6-2-4-9-5-3-6/h8-9,14-15,22H,5-7,10-13H2,1-4H3,(H,26,27,32);8-9,14-15,22,31H,5-7,10-13H2,1-4H3,(H,26,27,32);3*7-8,13,15,20,31H,4-6,9-12,14H2,1-3H3,(H,25,26,32);7-9H,4-6H2,1-3H3,(H,19,20,23);6-7,9-10H,2-5H2,1H3
• InChIKey: OPXHVLSQYVZOST-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 1059.40 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 66
• Rotatable Bonds: 61
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3418.22
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	66

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate?

The IUPAC name of 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate (CID 163845650) is 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate.

What is the SMILES notation for 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate?

The canonical SMILES for 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(CO)O[N+](=O)[O-])CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(CO)O[N+](=O)[O-])CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(CO)O[N+](=O)[O-])CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O)C(=O)OC)CC4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCC(C(O[N+](=O)[O-])C(=O)OC)CC4)ccc3OCC)nc12.COC(=O)C(O)C1CCNCC1.

What is the InChIKey of 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate?

The InChIKey is OPXHVLSQYVZOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O9S.C25H33N5O7S.3C24H32N6O8S.C17H19ClN4O4S.C8H15NO3/c1-5-7-18-20-21(29(3)28-18)24(32)27-23(26-20)17-14-16(8-9-19(17)39-6-2)41(36,37)30-12-10-15(11-13-30)22(25(33)38-4)40-31(34)35;1-5-7-18-20-21(29(3)28-18)24(32)27-23(26-20)17-14-16(8-9-19(17)37-6-2)38(34,35)30-12-10-15(11-13-30)22(31)25(33)36-4;3*1-4-6-18-21-22(28(3)27-18)24(32)26-23(25-21)17-13-16(7-8-19(17)37-5-2)39(35,36)29-11-9-15(10-12-29)20(14-31)38-30(33)34;1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2;1-12-8(11)7(10)6-2-4-9-5-3-6/h8-9,14-15,22H,5-7,10-13H2,1-4H3,(H,26,27,32);8-9,14-15,22,31H,5-7,10-13H2,1-4H3,(H,26,27,32);3*7-8,13,15,20,31H,4-6,9-12,14H2,1-3H3,(H,25,26,32);7-9H,4-6H2,1-3H3,(H,19,20,23);6-7,9-10H,2-5H2,1H3.

What are the key properties of 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate?

4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate has a molecular weight of 3418.22 g/mol, XLogP of 10.49, 61 rotatable bonds, 12 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonyl chloride;tris([1-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyethyl] nitrate);methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-hydroxyacetate;methyl 2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperidin-4-yl]-2-nitrooxyacetate;methyl 2-hydroxy-2-piperidin-4-ylacetate is sourced from PubChem (CID 163845650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).