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

C24H23FN4O4S — CID 22322102

IUPACethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2CC)c1NCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S/c1-3-29-23-20(21(28-29)16-8-6-5-7-9-16)22(19(14-26-23)24(30)33-4-2)27-15-34(31,32)18-12-10-17(25)11-13-18/h5-14H,3-4,15H2,1-2H3,(H,26,27)
InChIKeyIKICHNISBGQIQR-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.28
Rot. Bonds8

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

ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322102) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322102
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Nameethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2CC)c1NCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H23FN4O4S/c1-3-29-23-20(21(28-29)16-8-6-5-7-9-16)22(19(14-26-23)24(30)33-4-2)27-15-34(31,32)18-12-10-17(25)11-13-18/h5-14H,3-4,15H2,1-2H3,(H,26,27)
InChIKeyIKICHNISBGQIQR-UHFFFAOYSA-N
XLogP4.28
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
ethyl 1-ethyl-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1473452
ethyl 7-amino-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 654938
ethyl 1-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133475737
ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18549747
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 6-ethyl-3-methyl-7-oxo-4-phenyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate
CID 135436358
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 4-(benzylamino)-6-fluoroquinoline-3-carboxylate
CID 732002
ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
CID 59822652

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322102) is ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2CC)c1NCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is IKICHNISBGQIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-3-29-23-20(21(28-29)16-8-6-5-7-9-16)22(19(14-26-23)24(30)33-4-2)27-15-34(31,32)18-12-10-17(25)11-13-18/h5-14H,3-4,15H2,1-2H3,(H,26,27).
What are the key properties of ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).