8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol

C41H54N14O8S — CID 158569462

About 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol

8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol (PubChem CID 158569462) has the molecular formula C41H54N14O8S and a molecular weight of 903.04 g/mol. Its IUPAC name is 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol
• PubChem CID: 158569462
• Molecular Formula: C41H54N14O8S
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.40
• IUPAC Name: 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol
• SMILES: CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(OC3CCN(C)CC3)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1
• InChI: InChI=1S/C20H25N7O3.C15H16N6O4S.C6H13NO/c1-3-15-13-22-26-18(15)23-20(30-17-7-9-25(2)10-8-17)24-19(26)21-12-14-5-4-6-16(11-14)27(28)29;1-3-11-9-17-20-13(11)18-15(26(2,24)25)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-7-4-2-6(8)3-5-7/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,21,23,24);4-7,9H,3,8H2,1-2H3,(H,16,18,19);6,8H,2-5H2,1H3
• InChIKey: HRXBOXNWBGBZFB-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 266.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol?

The IUPAC name of 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol (CID 158569462) is 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol.

What is the SMILES notation for 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol?

The canonical SMILES for 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol is CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(OC3CCN(C)CC3)nc12.CCc1cnn2c(NCc3cccc([N+](=O)[O-])c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1.

What is the InChIKey of 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol?

The InChIKey is HRXBOXNWBGBZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3.C15H16N6O4S.C6H13NO/c1-3-15-13-22-26-18(15)23-20(30-17-7-9-25(2)10-8-17)24-19(26)21-12-14-5-4-6-16(11-14)27(28)29;1-3-11-9-17-20-13(11)18-15(26(2,24)25)19-14(20)16-8-10-5-4-6-12(7-10)21(22)23;1-7-4-2-6(8)3-5-7/h4-6,11,13,17H,3,7-10,12H2,1-2H3,(H,21,23,24);4-7,9H,3,8H2,1-2H3,(H,16,18,19);6,8H,2-5H2,1H3.

What are the key properties of 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol?

8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol has a molecular weight of 903.04 g/mol, XLogP of 4.36, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol is sourced from PubChem (CID 158569462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).