methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate

C16H15FN4O4S — CID 47947629

IUPACmethyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C16H15FN4O4S/c1-9-12-7-11(8-18-15(12)21(2)19-9)20-26(23,24)14-6-10(16(22)25-3)4-5-13(14)17/h4-8,20H,1-3H3
InChIKeyOLNBQJZXGYGCNX-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.00
Rot. Bonds4

About methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate

methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate (PubChem CID 47947629) has the molecular formula C16H15FN4O4S and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate
PubChem CID47947629
Molecular FormulaC16H15FN4O4S
Molecular Weight378.39 g/mol
Exact Mass378.08
IUPAC Namemethyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)Nc2cnc3c(c2)c(C)nn3C)c1
InChIInChI=1S/C16H15FN4O4S/c1-9-12-7-11(8-18-15(12)21(2)19-9)20-26(23,24)14-6-10(16(22)25-3)4-5-13(14)17/h4-8,20H,1-3H3
InChIKeyOLNBQJZXGYGCNX-UHFFFAOYSA-N
XLogP2.00
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate (CID 47947629) is methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cnc3c(c2)c(C)nn3C)c1.
What is the InChIKey of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is OLNBQJZXGYGCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4S/c1-9-12-7-11(8-18-15(12)21(2)19-9)20-26(23,24)14-6-10(16(22)25-3)4-5-13(14)17/h4-8,20H,1-3H3.
What are the key properties of methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate?
methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 378.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 47947629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).