6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

C20H13BrN4O5 — CID 46245842

IUPAC6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1cc(C(=O)O)c2c(-c3cccc([N+](=O)[O-])c3)[nH]nc2n1
InChIInChI=1S/C20H13BrN4O5/c1-30-16-6-5-11(21)8-13(16)15-9-14(20(26)27)17-18(23-24-19(17)22-15)10-3-2-4-12(7-10)25(28)29/h2-9H,1H3,(H,26,27)(H,22,23,24)
InChIKeyDESUIMWTFFBXOU-UHFFFAOYSA-N
MW469.25 g/mol
LogP4.67
Rot. Bonds5

About 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (PubChem CID 46245842) has the molecular formula C20H13BrN4O5 and a molecular weight of 469.25 g/mol. Its IUPAC name is 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
PubChem CID46245842
Molecular FormulaC20H13BrN4O5
Molecular Weight469.25 g/mol
Exact Mass468.01
IUPAC Name6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1cc(C(=O)O)c2c(-c3cccc([N+](=O)[O-])c3)[nH]nc2n1
InChIInChI=1S/C20H13BrN4O5/c1-30-16-6-5-11(21)8-13(16)15-9-14(20(26)27)17-18(23-24-19(17)22-15)10-3-2-4-12(7-10)25(28)29/h2-9H,1H3,(H,26,27)(H,22,23,24)
InChIKeyDESUIMWTFFBXOU-UHFFFAOYSA-N
XLogP4.67
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.25
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 46273446
3-phenyl-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548774
6-(3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548804
6-(2-hydroxy-3-methoxyphenyl)-3-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572703
6-(2,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22426568
6-(3-bromophenyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548932
2-amino-4-(5-bromo-2-methoxyphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5259286
3-(4-ethylphenyl)-6-(2,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548922
N-benzyl-3-(4-bromophenyl)-6-(3,4-dimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 46364893
6-(2,3-dihydroxyphenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135572693
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)quinoline-4-carboxamide
CID 4196930
3-(4-fluorophenyl)-6-(4-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 22548747

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (CID 46245842) is 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is COc1ccc(Br)cc1-c1cc(C(=O)O)c2c(-c3cccc([N+](=O)[O-])c3)[nH]nc2n1.
What is the InChIKey of 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
The InChIKey is DESUIMWTFFBXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O5/c1-30-16-6-5-11(21)8-13(16)15-9-14(20(26)27)17-18(23-24-19(17)22-15)10-3-2-4-12(7-10)25(28)29/h2-9H,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid?
6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid has a molecular weight of 469.25 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-methoxyphenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 46245842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).