4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate

C23H27N4O8P — CID 86299046

About 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate

4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate (PubChem CID 86299046) has the molecular formula C23H27N4O8P and a molecular weight of 518.46 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate
• PubChem CID: 86299046
• Molecular Formula: C23H27N4O8P
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.16
• IUPAC Name: 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate
• SMILES: CN(C)CCCCOC(=O)n1nccc1-c1ncccc1COc1cccc(OP(=O)(O)O)c1C=O
• InChI: InChI=1S/C23H27N4O8P/c1-26(2)13-3-4-14-33-23(29)27-19(10-12-25-27)22-17(7-6-11-24-22)16-34-20-8-5-9-21(18(20)15-28)35-36(30,31)32/h5-12,15H,3-4,13-14,16H2,1-2H3,(H2,30,31,32)
• InChIKey: TWZASGNXAHOAEZ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 153.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate?

The IUPAC name of 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate (CID 86299046) is 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate.

What is the SMILES notation for 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate?

The canonical SMILES for 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate is CN(C)CCCCOC(=O)n1nccc1-c1ncccc1COc1cccc(OP(=O)(O)O)c1C=O.

What is the InChIKey of 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate?

The InChIKey is TWZASGNXAHOAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O8P/c1-26(2)13-3-4-14-33-23(29)27-19(10-12-25-27)22-17(7-6-11-24-22)16-34-20-8-5-9-21(18(20)15-28)35-36(30,31)32/h5-12,15H,3-4,13-14,16H2,1-2H3,(H2,30,31,32).

What are the key properties of 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate?

4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate has a molecular weight of 518.46 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate is sourced from PubChem (CID 86299046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).