5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

C28H33N7O6S — CID 135740120

About 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135740120) has the molecular formula C28H33N7O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 135740120
• Molecular Formula: C28H33N7O6S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.22
• IUPAC Name: 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c(=O)c2nn1Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H33N7O6S/c1-4-6-23-25-26(31-34(23)18-19-7-9-20(10-8-19)35(37)38)28(36)30-27(29-25)22-17-21(11-12-24(22)41-5-2)42(39,40)33-15-13-32(3)14-16-33/h7-12,17H,4-6,13-16,18H2,1-3H3,(H,29,30,36)
• InChIKey: XPYMVLDCTGLAJF-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 156.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135740120) is 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCc1c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c(=O)c2nn1Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is XPYMVLDCTGLAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O6S/c1-4-6-23-25-26(31-34(23)18-19-7-9-20(10-8-19)35(37)38)28(36)30-27(29-25)22-17-21(11-12-24(22)41-5-2)42(39,40)33-15-13-32(3)14-16-33/h7-12,17H,4-6,13-16,18H2,1-3H3,(H,29,30,36).

What are the key properties of 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 595.68 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-[(4-nitrophenyl)methyl]-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135740120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).