methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

C20H21N3O5S — CID 27378117

IUPACmethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N3O5S/c1-12-18-16(20(24)28-3)10-17(13-4-6-15(27-2)7-5-13)21-19(18)23(22-12)14-8-9-29(25,26)11-14/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyGNDBIOTZIMHVRX-AWEZNQCLSA-N
MW415.47 g/mol
LogP2.56
Rot. Bonds4

About methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate

methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 27378117) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID27378117
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Namemethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H21N3O5S/c1-12-18-16(20(24)28-3)10-17(13-4-6-15(27-2)7-5-13)21-19(18)23(22-12)14-8-9-29(25,26)11-14/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m0/s1
InChIKeyGNDBIOTZIMHVRX-AWEZNQCLSA-N
XLogP2.56
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate 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

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-(4-methylphenyl)-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509219
1-[(3R)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methyl-N-(pyridin-3-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111450
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 41208401
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 42111376
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461712
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(3-methoxyphenyl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461683
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-3-methyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27509262
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-[(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-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxy-5-methylphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 41096296

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 27378117) is methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is COC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is GNDBIOTZIMHVRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-12-18-16(20(24)28-3)10-17(13-4-6-15(27-2)7-5-13)21-19(18)23(22-12)14-8-9-29(25,26)11-14/h4-7,10,14H,8-9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate?
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 27378117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).