1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C15H19N3O4S — CID 40897360

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C(C)C)cc(C(=O)O)c12
InChIInChI=1S/C15H19N3O4S/c1-8(2)12-6-11(15(19)20)13-9(3)17-18(14(13)16-12)10-4-5-23(21,22)7-10/h6,8,10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyMUFBSSSLHHZERP-JTQLQIEISA-N
MW337.40 g/mol
LogP1.92
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 40897360) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID40897360
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C(C)C)cc(C(=O)O)c12
InChIInChI=1S/C15H19N3O4S/c1-8(2)12-6-11(15(19)20)13-9(3)17-18(14(13)16-12)10-4-5-23(21,22)7-10/h6,8,10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyMUFBSSSLHHZERP-JTQLQIEISA-N
XLogP1.92
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897356
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 41208401
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-(4-methylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509219
2-methylpropyl 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25492597
methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378171
[1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461724
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 43025552
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-(3-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 25498319
6-cyclopropyl-N-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42917513
N-cycloheptyl-6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918578
1-[(3R)-1,1-dioxothiolan-3-yl]-4-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 95915989
N-cycloheptyl-6-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 26918577

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 40897360) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid is Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C(C)C)cc(C(=O)O)c12.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is MUFBSSSLHHZERP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-8(2)12-6-11(15(19)20)13-9(3)17-18(14(13)16-12)10-4-5-23(21,22)7-10/h6,8,10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 40897360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).