methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate

C16H15N5O5 — CID 86992251

About methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate

methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate (PubChem CID 86992251) has the molecular formula C16H15N5O5 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
• PubChem CID: 86992251
• Molecular Formula: C16H15N5O5
• Molecular Weight: 357.33 g/mol
• Exact Mass: 357.11
• IUPAC Name: methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate
• SMILES: COC(=O)CCCn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O
• InChI: InChI=1S/C16H15N5O5/c1-26-14(22)7-4-8-19-10-17-15-11(16(19)23)9-18-20(15)12-5-2-3-6-13(12)21(24)25/h2-3,5-6,9-10H,4,7-8H2,1H3
• InChIKey: XSKBMSJFFRRQQX-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 122.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.33
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate?

The IUPAC name of methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate (CID 86992251) is methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate.

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

The canonical SMILES for methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate is COC(=O)CCCn1cnc2c(cnn2-c2ccccc2[N+](=O)[O-])c1=O.

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

The InChIKey is XSKBMSJFFRRQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5/c1-26-14(22)7-4-8-19-10-17-15-11(16(19)23)9-18-20(15)12-5-2-3-6-13(12)21(24)25/h2-3,5-6,9-10H,4,7-8H2,1H3.

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

methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate has a molecular weight of 357.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]butanoate is sourced from PubChem (CID 86992251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).