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

C22H22N6O4 — CID 46426393

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

N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (PubChem CID 46426393) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• PubChem CID: 46426393
• Molecular Formula: C22H22N6O4
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.17
• IUPAC Name: N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
• SMILES: O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)N(C1=CCCCC1)C1CC1
• InChI: InChI=1S/C22H22N6O4/c29-20(26(16-10-11-16)15-6-2-1-3-7-15)13-25-14-23-21-17(22(25)30)12-24-27(21)18-8-4-5-9-19(18)28(31)32/h4-6,8-9,12,14,16H,1-3,7,10-11,13H2
• InChIKey: PNOKTJRTVJTIAE-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 116.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
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-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide?

The IUPAC name of N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide (CID 46426393) is N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide.

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

The canonical SMILES for N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is O=C(Cn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O)N(C1=CCCCC1)C1CC1.

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

The InChIKey is PNOKTJRTVJTIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c29-20(26(16-10-11-16)15-6-2-1-3-7-15)13-25-14-23-21-17(22(25)30)12-24-27(21)18-8-4-5-9-19(18)28(31)32/h4-6,8-9,12,14,16H,1-3,7,10-11,13H2.

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

N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide has a molecular weight of 434.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexen-1-yl)-N-cyclopropyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 46426393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).