1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C22H20N4O5S — CID 18549754

IUPAC1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2c(C(=O)O)cnc3c2c(C)nn3Cc2ccccc2)cc1
InChIInChI=1S/C22H20N4O5S/c1-14-19-20(25-32(29,30)17-10-8-16(31-2)9-11-17)18(22(27)28)12-23-21(19)26(24-14)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyMKXCCDQSDAIAQW-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.30
Rot. Bonds7

About 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 18549754) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID18549754
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)Nc2c(C(=O)O)cnc3c2c(C)nn3Cc2ccccc2)cc1
InChIInChI=1S/C22H20N4O5S/c1-14-19-20(25-32(29,30)17-10-8-16(31-2)9-11-17)18(22(27)28)12-23-21(19)26(24-14)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyMKXCCDQSDAIAQW-UHFFFAOYSA-N
XLogP3.30
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 18549754) is 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is COc1ccc(S(=O)(=O)Nc2c(C(=O)O)cnc3c2c(C)nn3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is MKXCCDQSDAIAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-14-19-20(25-32(29,30)17-10-8-16(31-2)9-11-17)18(22(27)28)12-23-21(19)26(24-14)13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 18549754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).