1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C16H15N3O5S — CID 95915989

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C(=O)O)cc(-c3ccco3)c12
InChIInChI=1S/C16H15N3O5S/c1-9-14-11(13-3-2-5-24-13)7-12(16(20)21)17-15(14)19(18-9)10-4-6-25(22,23)8-10/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyNGQXONQJYYIWIJ-SNVBAGLBSA-N
MW361.38 g/mol
LogP2.06
Rot. Bonds3

About 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid

1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 95915989) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID95915989
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C(=O)O)cc(-c3ccco3)c12
InChIInChI=1S/C16H15N3O5S/c1-9-14-11(13-3-2-5-24-13)7-12(16(20)21)17-15(14)19(18-9)10-4-6-25(22,23)8-10/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyNGQXONQJYYIWIJ-SNVBAGLBSA-N
XLogP2.06
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461815
N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461974
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30851569
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461912
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461724
1-cyclohexyl-4-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743142
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55571414
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897360
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897356
methyl 1-(1,1-dioxothiolan-3-yl)-5-(furan-2-yl)pyrazole-3-carboxylate
CID 90480578
1-cyclohexyl-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741501
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 41208401

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 95915989) is 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid is Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C(=O)O)cc(-c3ccco3)c12.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is NGQXONQJYYIWIJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-14-11(13-3-2-5-24-13)7-12(16(20)21)17-15(14)19(18-9)10-4-6-25(22,23)8-10/h2-3,5,7,10H,4,6,8H2,1H3,(H,20,21)/t10-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 95915989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).