1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H24N4O4S — CID 42111376

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O4S/c1-14-19-17(21(26)22-9-10-29-2)12-18(15-6-4-3-5-7-15)23-20(19)25(24-14)16-8-11-30(27,28)13-16/h3-7,12,16H,8-11,13H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyINBXZCCPXFXLLV-MRXNPFEDSA-N
MW428.51 g/mol
LogP2.14
Rot. Bonds6

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 42111376) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID42111376
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O4S/c1-14-19-17(21(26)22-9-10-29-2)12-18(15-6-4-3-5-7-15)23-20(19)25(24-14)16-8-11-30(27,28)13-16/h3-7,12,16H,8-11,13H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyINBXZCCPXFXLLV-MRXNPFEDSA-N
XLogP2.14
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 42111376) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide is COCCNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is INBXZCCPXFXLLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-19-17(21(26)22-9-10-29-2)12-18(15-6-4-3-5-7-15)23-20(19)25(24-14)16-8-11-30(27,28)13-16/h3-7,12,16H,8-11,13H2,1-2H3,(H,22,26)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.14, 6 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]-N-(2-methoxyethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 42111376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).