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

C19H18N6O4 — CID 46426244

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

2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide (PubChem CID 46426244) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
• PubChem CID: 46426244
• Molecular Formula: C19H18N6O4
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.14
• IUPAC Name: 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide
• SMILES: C=CCN(CC=C)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C19H18N6O4/c1-3-9-22(10-4-2)17(26)12-23-13-20-18-14(19(23)27)11-21-24(18)15-7-5-6-8-16(15)25(28)29/h3-8,11,13H,1-2,9-10,12H2
• InChIKey: MBKMNQLEKAJQAW-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 116.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide?

The IUPAC name of 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide (CID 46426244) is 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide.

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

The canonical SMILES for 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O.

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

The InChIKey is MBKMNQLEKAJQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-3-9-22(10-4-2)17(26)12-23-13-20-18-14(19(23)27)11-21-24(18)15-7-5-6-8-16(15)25(28)29/h3-8,11,13H,1-2,9-10,12H2.

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

2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 394.39 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 46426244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).