N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

C19H13ClN6O4 — CID 46426280

About N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide

N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 46426280) has the molecular formula C19H13ClN6O4 and a molecular weight of 424.80 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• PubChem CID: 46426280
• Molecular Formula: C19H13ClN6O4
• Molecular Weight: 424.80 g/mol
• Exact Mass: 424.07
• IUPAC Name: N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• SMILES: O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C19H13ClN6O4/c20-12-5-7-13(8-6-12)23-17(27)10-24-11-21-18-14(19(24)28)9-22-25(18)15-3-1-2-4-16(15)26(29)30/h1-9,11H,10H2,(H,23,27)
• InChIKey: ZFJCYIWVTGIHFQ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 124.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.80
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 46426280) is N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The InChIKey is ZFJCYIWVTGIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O4/c20-12-5-7-13(8-6-12)23-17(27)10-24-11-21-18-14(19(24)28)9-22-25(18)15-3-1-2-4-16(15)26(29)30/h1-9,11H,10H2,(H,23,27).

What are the key properties of N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 424.80 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 46426280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).