3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid

C15H13N3O4S — CID 169081966

IUPAC3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid
SMILESCc1[nH]nc2cnc(C(=O)O)c(-c3ccccc3S(C)(=O)=O)c12
InChIInChI=1S/C15H13N3O4S/c1-8-12-10(18-17-8)7-16-14(15(19)20)13(12)9-5-3-4-6-11(9)23(2,21)22/h3-7H,1-2H3,(H,17,18)(H,19,20)
InChIKeyBKOXMXKVGZLFNG-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.04
Rot. Bonds3

About 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid

3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid (PubChem CID 169081966) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid
PubChem CID169081966
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid
SMILESCc1[nH]nc2cnc(C(=O)O)c(-c3ccccc3S(C)(=O)=O)c12
InChIInChI=1S/C15H13N3O4S/c1-8-12-10(18-17-8)7-16-14(15(19)20)13(12)9-5-3-4-6-11(9)23(2,21)22/h3-7H,1-2H3,(H,17,18)(H,19,20)
InChIKeyBKOXMXKVGZLFNG-UHFFFAOYSA-N
XLogP2.04
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid (CID 169081966) is 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid is Cc1[nH]nc2cnc(C(=O)O)c(-c3ccccc3S(C)(=O)=O)c12.
What is the InChIKey of 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid?
The InChIKey is BKOXMXKVGZLFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-8-12-10(18-17-8)7-16-14(15(19)20)13(12)9-5-3-4-6-11(9)23(2,21)22/h3-7H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid?
3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 169081966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).