butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate

C21H24N4O3 — CID 16609341

IUPACbutyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H24N4O3/c1-5-6-11-28-21(27)15-7-9-16(10-8-15)23-20(26)17-12-13(2)22-19-18(17)14(3)24-25(19)4/h7-10,12H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyKLHROJAIIMFCHE-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.79
Rot. Bonds6

About butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate

butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate (PubChem CID 16609341) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate
PubChem CID16609341
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namebutyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H24N4O3/c1-5-6-11-28-21(27)15-7-9-16(10-8-15)23-20(26)17-12-13(2)22-19-18(17)14(3)24-25(19)4/h7-10,12H,5-6,11H2,1-4H3,(H,23,26)
InChIKeyKLHROJAIIMFCHE-UHFFFAOYSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-trimethyl-N-[4-(2-methylpropanoylamino)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 31864419
N-(3,4-dimethoxyphenyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621214
1,3,6-trimethyl-N-[4-(2H-tetrazol-5-yloxy)phenyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 131932427
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
N-[3-(diethylcarbamoyl)phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38045945
N-[4-(cyclopropylcarbamoylamino)phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55531978
N-(3-iodophenyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621285
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
N-[4-(4-chloropyrazol-1-yl)phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 35533333
N-(4-acetylphenyl)-1,3-dimethyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 32758884
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
butyl 4-[(2-methylfuran-3-carbonyl)amino]benzoate
CID 2163924

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate (CID 16609341) is butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(C)nc3c2c(C)nn3C)cc1.
What is the InChIKey of butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate?
The InChIKey is KLHROJAIIMFCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-5-6-11-28-21(27)15-7-9-16(10-8-15)23-20(26)17-12-13(2)22-19-18(17)14(3)24-25(19)4/h7-10,12H,5-6,11H2,1-4H3,(H,23,26).
What are the key properties of butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate?
butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate has a molecular weight of 380.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 16609341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).