4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

C23H19Cl2N7O4 — CID 154606596

About 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 154606596) has the molecular formula C23H19Cl2N7O4 and a molecular weight of 528.36 g/mol. Its IUPAC name is 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 154606596
• Molecular Formula: C23H19Cl2N7O4
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.09
• IUPAC Name: 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)C1CC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CN1C(=O)c1ccncc1
• InChI: InChI=1S/C23H19Cl2N7O4/c24-15-2-1-12(7-16(15)25)9-27-23-29-17-10-28-32(19(17)20(33)30-23)14-8-18(22(35)36)31(11-14)21(34)13-3-5-26-6-4-13/h1-7,10,14,18H,8-9,11H2,(H,35,36)(H2,27,29,30,33)
• InChIKey: JQNPSALFOMZJES-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 146.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 154606596) is 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(n2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CN1C(=O)c1ccncc1.

What is the InChIKey of 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

The InChIKey is JQNPSALFOMZJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N7O4/c24-15-2-1-12(7-16(15)25)9-27-23-29-17-10-28-32(19(17)20(33)30-23)14-8-18(22(35)36)31(11-14)21(34)13-3-5-26-6-4-13/h1-7,10,14,18H,8-9,11H2,(H,35,36)(H2,27,29,30,33).

What are the key properties of 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid?

4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 528.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154606596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).