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

C13H17N3O2S — CID 107747320

IUPAC1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCC(C)CSc1c(C(=O)O)cnc2c1cnn2C
InChIInChI=1S/C13H17N3O2S/c1-4-8(2)7-19-11-9-6-15-16(3)12(9)14-5-10(11)13(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyMJZCOMGHRUNMNK-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.80
Rot. Bonds5

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

1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 107747320) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID107747320
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCCC(C)CSc1c(C(=O)O)cnc2c1cnn2C
InChIInChI=1S/C13H17N3O2S/c1-4-8(2)7-19-11-9-6-15-16(3)12(9)14-5-10(11)13(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18)
InChIKeyMJZCOMGHRUNMNK-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107747253
1-ethyl-4-ethylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 163705631
1-methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106921162
4-(2,2-dimethylbutylamino)-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 103462079
N,N-diethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 47145992
5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 107747337
4-[(2-ethoxy-2-methylpropyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 114942706
1-(4-amino-1-methylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 123677615
1,3-dimethyl-4-(2-methylpentoxy)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 103283210
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 19616512
1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319758

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 107747320) is 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is CCC(C)CSc1c(C(=O)O)cnc2c1cnn2C.
What is the InChIKey of 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is MJZCOMGHRUNMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-8(2)7-19-11-9-6-15-16(3)12(9)14-5-10(11)13(17)18/h5-6,8H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 279.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylbutylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 107747320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).