ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C23H21FN4O4S — CID 22322157

IUPACethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1NCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O4S/c1-3-32-23(29)19-13-25-22-20(15(2)27-28(22)17-7-5-4-6-8-17)21(19)26-14-33(30,31)18-11-9-16(24)10-12-18/h4-13H,3,14H2,1-2H3,(H,25,26)
InChIKeyLHIGKISYALQVCD-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.89
Rot. Bonds7

About ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322157) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322157
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Nameethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1NCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21FN4O4S/c1-3-32-23(29)19-13-25-22-20(15(2)27-28(22)17-7-5-4-6-8-17)21(19)26-14-33(30,31)18-11-9-16(24)10-12-18/h4-13H,3,14H2,1-2H3,(H,25,26)
InChIKeyLHIGKISYALQVCD-UHFFFAOYSA-N
XLogP3.89
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322157) is ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1NCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is LHIGKISYALQVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-3-32-23(29)19-13-25-22-20(15(2)27-28(22)17-7-5-4-6-8-17)21(19)26-14-33(30,31)18-11-9-16(24)10-12-18/h4-13H,3,14H2,1-2H3,(H,25,26).
What are the key properties of ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-fluorophenyl)sulfonylmethylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).