3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid

C23H26N6O8 — CID 90421465

About 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid (PubChem CID 90421465) has the molecular formula C23H26N6O8 and a molecular weight of 514.50 g/mol. Its IUPAC name is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid
• PubChem CID: 90421465
• Molecular Formula: C23H26N6O8
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid
• SMILES: Cc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C(=O)O
• InChI: InChI=1S/C23H26N6O8/c1-12-15-17(25-16(24-12)13-8-10-14(11-9-13)29(34)35)28(19(30)31)26-18(15)27(20(32)36-22(2,3)4)21(33)37-23(5,6)7/h8-11H,1-7H3,(H,30,31)
• InChIKey: ZGVKOHCMIDVFDL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 179.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid?

The IUPAC name of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid (CID 90421465) is 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid.

What is the SMILES notation for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid?

The canonical SMILES for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid is Cc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn2C(=O)O.

What is the InChIKey of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid?

The InChIKey is ZGVKOHCMIDVFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O8/c1-12-15-17(25-16(24-12)13-8-10-14(11-9-13)29(34)35)28(19(30)31)26-18(15)27(20(32)36-22(2,3)4)21(33)37-23(5,6)7/h8-11H,1-7H3,(H,30,31).

What are the key properties of 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid?

3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid has a molecular weight of 514.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 90421465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).