1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid

C21H18N4O4S — CID 169372829

IUPAC1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3ccnc4c3c(C(=O)O)nn4C)c2)cc1
InChIInChI=1S/C21H18N4O4S/c1-13-6-8-16(9-7-13)30(28,29)24-15-5-3-4-14(12-15)17-10-11-22-20-18(17)19(21(26)27)23-25(20)2/h3-12,24H,1-2H3,(H,26,27)
InChIKeyGFFGHPXYRJRRKM-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.44
Rot. Bonds5

About 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid

1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 169372829) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID169372829
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3ccnc4c3c(C(=O)O)nn4C)c2)cc1
InChIInChI=1S/C21H18N4O4S/c1-13-6-8-16(9-7-13)30(28,29)24-15-5-3-4-14(12-15)17-10-11-22-20-18(17)19(21(26)27)23-25(20)2/h3-12,24H,1-2H3,(H,26,27)
InChIKeyGFFGHPXYRJRRKM-UHFFFAOYSA-N
XLogP3.44
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid (CID 169372829) is 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccnc4c3c(C(=O)O)nn4C)c2)cc1.
What is the InChIKey of 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
The InChIKey is GFFGHPXYRJRRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-13-6-8-16(9-7-13)30(28,29)24-15-5-3-4-14(12-15)17-10-11-22-20-18(17)19(21(26)27)23-25(20)2/h3-12,24H,1-2H3,(H,26,27).
What are the key properties of 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid?
1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 422.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]pyrazolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 169372829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).