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

C23H27N4O8P — CID 86299046

IUPAC4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate
SMILESCN(C)CCCCOC(=O)n1nccc1-c1ncccc1COc1cccc(OP(=O)(O)O)c1C=O
InChIInChI=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)
InChIKeyTWZASGNXAHOAEZ-UHFFFAOYSA-N
MW518.46 g/mol
LogP3.13
Rot. Bonds12

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 Name4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate
PubChem CID86299046
Molecular FormulaC23H27N4O8P
Molecular Weight518.46 g/mol
Exact Mass518.16
IUPAC Name4-(dimethylamino)butyl 5-[3-[(2-formyl-3-phosphonooxyphenoxy)methyl]-2-pyridinyl]pyrazole-1-carboxylate
SMILESCN(C)CCCCOC(=O)n1nccc1-c1ncccc1COc1cccc(OP(=O)(O)O)c1C=O
InChIInChI=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)
InChIKeyTWZASGNXAHOAEZ-UHFFFAOYSA-N
XLogP3.13
TPSA153.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).