3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C26H27BrN4O4 — CID 46364889

IUPAC3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cc(OC)c(OC)cc2OC)nc2n[nH]c(-c3ccc(Br)cc3)c12
InChIInChI=1S/C26H27BrN4O4/c1-5-6-11-28-26(32)18-12-19(17-13-21(34-3)22(35-4)14-20(17)33-2)29-25-23(18)24(30-31-25)15-7-9-16(27)10-8-15/h7-10,12-14H,5-6,11H2,1-4H3,(H,28,32)(H,29,30,31)
InChIKeyWBZYEYPLCNJJOD-UHFFFAOYSA-N
MW539.43 g/mol
LogP5.61
Rot. Bonds9

About 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 46364889) has the molecular formula C26H27BrN4O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID46364889
Molecular FormulaC26H27BrN4O4
Molecular Weight539.43 g/mol
Exact Mass538.12
IUPAC Name3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cc(OC)c(OC)cc2OC)nc2n[nH]c(-c3ccc(Br)cc3)c12
InChIInChI=1S/C26H27BrN4O4/c1-5-6-11-28-26(32)18-12-19(17-13-21(34-3)22(35-4)14-20(17)33-2)29-25-23(18)24(30-31-25)15-7-9-16(27)10-8-15/h7-10,12-14H,5-6,11H2,1-4H3,(H,28,32)(H,29,30,31)
InChIKeyWBZYEYPLCNJJOD-UHFFFAOYSA-N
XLogP5.61
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 46364889) is 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is CCCCNC(=O)c1cc(-c2cc(OC)c(OC)cc2OC)nc2n[nH]c(-c3ccc(Br)cc3)c12.
What is the InChIKey of 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is WBZYEYPLCNJJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O4/c1-5-6-11-28-26(32)18-12-19(17-13-21(34-3)22(35-4)14-20(17)33-2)29-25-23(18)24(30-31-25)15-7-9-16(27)10-8-15/h7-10,12-14H,5-6,11H2,1-4H3,(H,28,32)(H,29,30,31).
What are the key properties of 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 539.43 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-butyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46364889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).