6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

C20H21N3O6S — CID 41208401

IUPAC6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1OC
InChIInChI=1S/C20H21N3O6S/c1-11-18-14(20(24)25)9-15(12-4-5-16(28-2)17(8-12)29-3)21-19(18)23(22-11)13-6-7-30(26,27)10-13/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyOZZBOWXJYDKECY-ZDUSSCGKSA-N
MW431.47 g/mol
LogP2.48
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid

6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 41208401) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID41208401
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1OC
InChIInChI=1S/C20H21N3O6S/c1-11-18-14(20(24)25)9-15(12-4-5-16(28-2)17(8-12)29-3)21-19(18)23(22-11)13-6-7-30(26,27)10-13/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,24,25)/t13-/m0/s1
InChIKeyOZZBOWXJYDKECY-ZDUSSCGKSA-N
XLogP2.48
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-(4-methylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509219
N-cyclopentyl-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111445
N-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461637
[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-[1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxamide
CID 27461481
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
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxy-5-methylphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 41096296
2,3-dihydroindol-1-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111414
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 42111374

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 41208401) is 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is OZZBOWXJYDKECY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-11-18-14(20(24)25)9-15(12-4-5-16(28-2)17(8-12)29-3)21-19(18)23(22-11)13-6-7-30(26,27)10-13/h4-5,8-9,13H,6-7,10H2,1-3H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 41208401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).