2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate

C23H28ClN3O4 — CID 135583861

IUPAC2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate
SMILESCCCCOC(=O)n1cc2c(n1)NC(CCC)=C(C(=O)OCC)C2c1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-4-7-13-31-23(29)27-14-16-19(15-11-8-9-12-17(15)24)20(22(28)30-6-3)18(10-5-2)25-21(16)26-27/h8-9,11-12,14,19H,4-7,10,13H2,1-3H3,(H,25,26)
InChIKeyDJMVYGHYXLZXHX-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.50
Rot. Bonds8

About 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate

2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate (PubChem CID 135583861) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate
PubChem CID135583861
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate
SMILESCCCCOC(=O)n1cc2c(n1)NC(CCC)=C(C(=O)OCC)C2c1ccccc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-4-7-13-31-23(29)27-14-16-19(15-11-8-9-12-17(15)24)20(22(28)30-6-3)18(10-5-2)25-21(16)26-27/h8-9,11-12,14,19H,4-7,10,13H2,1-3H3,(H,25,26)
InChIKeyDJMVYGHYXLZXHX-UHFFFAOYSA-N
XLogP5.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2-acetyloxyacetyl)-4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 135584073
ethyl 4-(2-chlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197990
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
ethyl 4-(2,3-dichlorophenyl)-6-propyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135583783
3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922756
ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 59107092
butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572450
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848281
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane
CID 142855793
pentyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3106003

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate?
The IUPAC name of 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate (CID 135583861) is 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate.
What is the SMILES notation for 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate?
The canonical SMILES for 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate is CCCCOC(=O)n1cc2c(n1)NC(CCC)=C(C(=O)OCC)C2c1ccccc1Cl.
What is the InChIKey of 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate?
The InChIKey is DJMVYGHYXLZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-4-7-13-31-23(29)27-14-16-19(15-11-8-9-12-17(15)24)20(22(28)30-6-3)18(10-5-2)25-21(16)26-27/h8-9,11-12,14,19H,4-7,10,13H2,1-3H3,(H,25,26).
What are the key properties of 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate?
2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate has a molecular weight of 445.95 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 5-O-ethyl 4-(2-chlorophenyl)-6-propyl-4,7-dihydropyrazolo[3,4-b]pyridine-2,5-dicarboxylate is sourced from PubChem (CID 135583861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).