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

C12H10N4O3S — CID 106921087

IUPAC1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(Sc3ncco3)c12
InChIInChI=1S/C12H10N4O3S/c1-6-8-9(20-12-13-3-4-19-12)7(11(17)18)5-14-10(8)16(2)15-6/h3-5H,1-2H3,(H,17,18)
InChIKeyXMKWQXMFCOXESL-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.11
Rot. Bonds3

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

1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 106921087) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID106921087
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(C)c2ncc(C(=O)O)c(Sc3ncco3)c12
InChIInChI=1S/C12H10N4O3S/c1-6-8-9(20-12-13-3-4-19-12)7(11(17)18)5-14-10(8)16(2)15-6/h3-5H,1-2H3,(H,17,18)
InChIKeyXMKWQXMFCOXESL-UHFFFAOYSA-N
XLogP2.11
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-4-pyridin-4-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937733
1,3-dimethyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937699
1,3-dimethyl-4-thiophen-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937705
1,3-dimethylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 83907341
4-(3-methoxy-3-oxopropyl)sulfanyl-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937711
1,3-dimethyl-4-(morpholin-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937689
1,3-dimethyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937591
4-(2,2-dimethylpropylamino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937569
1,3-dimethyl-4-prop-2-ynoxypyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 112580943
1-methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106921162
1,3-dimethyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 106596785
1-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 70807283

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 106921087) is 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(C)c2ncc(C(=O)O)c(Sc3ncco3)c12.
What is the InChIKey of 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is XMKWQXMFCOXESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-6-8-9(20-12-13-3-4-19-12)7(11(17)18)5-14-10(8)16(2)15-6/h3-5H,1-2H3,(H,17,18).
What are the key properties of 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid?
1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 106921087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).