6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

C21H16N4O6 — CID 46273446

IUPAC6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3c(-c4cccc([N+](=O)[O-])c4)[nH]nc3n2)cc1OC
InChIInChI=1S/C21H16N4O6/c1-30-16-7-6-11(9-17(16)31-2)15-10-14(21(26)27)18-19(23-24-20(18)22-15)12-4-3-5-13(8-12)25(28)29/h3-10H,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyMWTIKZQLTLWFAF-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.92
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 46273446) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID46273446
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Name6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3c(-c4cccc([N+](=O)[O-])c4)[nH]nc3n2)cc1OC
InChIInChI=1S/C21H16N4O6/c1-30-16-7-6-11(9-17(16)31-2)15-10-14(21(26)27)18-19(23-24-20(18)22-15)12-4-3-5-13(8-12)25(28)29/h3-10H,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyMWTIKZQLTLWFAF-UHFFFAOYSA-N
XLogP3.92
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 46245842
6-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548804
3-phenyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548774
6-(3,4-dimethoxyphenyl)-3-phenyl-N-(2-phenylethyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 15988341
6-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 22426194
6-(2-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572703
3-(4-ethoxyphenyl)-6-(4-hydroxy-3-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572896
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548747
N-benzyl-3-(4-bromophenyl)-6-(3,4-dimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364893
3-(4-ethylphenyl)-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548922
3-(4-methylphenyl)-6-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 126458786
6-(4-ethylphenyl)-3-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548899

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 46273446) is 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c3c(-c4cccc([N+](=O)[O-])c4)[nH]nc3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is MWTIKZQLTLWFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c1-30-16-7-6-11(9-17(16)31-2)15-10-14(21(26)27)18-19(23-24-20(18)22-15)12-4-3-5-13(8-12)25(28)29/h3-10H,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 420.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 46273446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).