1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid

C13H17N3O2S — CID 107747253

IUPAC1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)C(C)Sc1c(C(=O)O)cnc2c1cnn2C
InChIInChI=1S/C13H17N3O2S/c1-7(2)8(3)19-11-9-6-15-16(4)12(9)14-5-10(11)13(17)18/h5-8H,1-4H3,(H,17,18)
InChIKeyHLNDEVSRVRLTHZ-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.80
Rot. Bonds4

About 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid

1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 107747253) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID107747253
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCC(C)C(C)Sc1c(C(=O)O)cnc2c1cnn2C
InChIInChI=1S/C13H17N3O2S/c1-7(2)8(3)19-11-9-6-15-16(4)12(9)14-5-10(11)13(17)18/h5-8H,1-4H3,(H,17,18)
InChIKeyHLNDEVSRVRLTHZ-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107747320
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CID 106921162
4-(2,2-dimethylbutylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 103462079
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 51319899
1-(4-amino-1-methylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 123677615
1-ethyl-4-ethylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 163705631
4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid
CID 107770192
N,N-diethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 47145992
1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 19616512
1-(4-fluorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319792
4-(4-hydroxy-3-methylpiperidin-1-yl)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114678908
4-[(2-ethoxy-2-methylpropyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114942706

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 107747253) is 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is CC(C)C(C)Sc1c(C(=O)O)cnc2c1cnn2C.
What is the InChIKey of 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is HLNDEVSRVRLTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-7(2)8(3)19-11-9-6-15-16(4)12(9)14-5-10(11)13(17)18/h5-8H,1-4H3,(H,17,18).
What are the key properties of 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 279.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 107747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).