[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C22H21FN6O3 — CID 24585350

IUPAC[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cnc3c(cnn3C(C)C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O3/c1-13(2)28-21-15(11-25-28)9-16(10-24-21)22(31)32-12-20(30)26-19-8-14(3)27-29(19)18-6-4-17(23)5-7-18/h4-11,13H,12H2,1-3H3,(H,26,30)
InChIKeyAXCNPZOCXVMZNW-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.44
Rot. Bonds6

About [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 24585350) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID24585350
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2cnc3c(cnn3C(C)C)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H21FN6O3/c1-13(2)28-21-15(11-25-28)9-16(10-24-21)22(31)32-12-20(30)26-19-8-14(3)27-29(19)18-6-4-17(23)5-7-18/h4-11,13H,12H2,1-3H3,(H,26,30)
InChIKeyAXCNPZOCXVMZNW-UHFFFAOYSA-N
XLogP3.44
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(3-cyclopropyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55554040
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 24569367
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18158188
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 41162093
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 42001529
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 24569037
N'-(4-fluorobenzoyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 46523701
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55707373
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 24572233
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55469714
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55481787
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694346

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 24585350) is [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is Cc1cc(NC(=O)COC(=O)c2cnc3c(cnn3C(C)C)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is AXCNPZOCXVMZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-13(2)28-21-15(11-25-28)9-16(10-24-21)22(31)32-12-20(30)26-19-8-14(3)27-29(19)18-6-4-17(23)5-7-18/h4-11,13H,12H2,1-3H3,(H,26,30).
What are the key properties of [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 24585350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).