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

C21H22ClN3O4S — CID 27378171

IUPACmethyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(C)C)nc2c1c(-c1ccc(Cl)cc1)nn2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22ClN3O4S/c1-12(2)17-10-16(21(26)29-3)18-19(13-4-6-14(22)7-5-13)24-25(20(18)23-17)15-8-9-30(27,28)11-15/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
InChIKeyRBXMCRGMKWGOEI-HNNXBMFYSA-N
MW447.94 g/mol
LogP4.02
Rot. Bonds4

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

methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 27378171) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID27378171
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Namemethyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C(C)C)nc2c1c(-c1ccc(Cl)cc1)nn2[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H22ClN3O4S/c1-12(2)17-10-16(21(26)29-3)18-19(13-4-6-14(22)7-5-13)24-25(20(18)23-17)15-8-9-30(27,28)11-15/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
InChIKeyRBXMCRGMKWGOEI-HNNXBMFYSA-N
XLogP4.02
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

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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
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897360
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate
CID 27378169
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-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-[3-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 51065169
N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 110295336
5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide
CID 124844352
2-methylpropyl 6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25492597
5-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pyrazole-3-carboxamide
CID 124854826

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 27378171) is methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is COC(=O)c1cc(C(C)C)nc2c1c(-c1ccc(Cl)cc1)nn2[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is RBXMCRGMKWGOEI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-12(2)17-10-16(21(26)29-3)18-19(13-4-6-14(22)7-5-13)24-25(20(18)23-17)15-8-9-30(27,28)11-15/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 27378171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).