ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate

C20H22FN3O3 — CID 166163666

IUPACethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c2c1c(C(CC)CC)nn2-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3/c1-4-12(5-2)18-17-15(20(26)27-6-3)11-16(25)22-19(17)24(23-18)14-9-7-13(21)8-10-14/h7-12H,4-6H2,1-3H3,(H,22,25)
InChIKeyRFSOPCKBJRKFOW-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.93
Rot. Bonds6

About ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 166163666) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID166163666
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nameethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(=O)[nH]c2c1c(C(CC)CC)nn2-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O3/c1-4-12(5-2)18-17-15(20(26)27-6-3)11-16(25)22-19(17)24(23-18)14-9-7-13(21)8-10-14/h7-12H,4-6H2,1-3H3,(H,22,25)
InChIKeyRFSOPCKBJRKFOW-UHFFFAOYSA-N
XLogP3.93
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

ethyl 3-(3,4-dimethyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridin-5-yl)propanoate
CID 135515084
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
CID 4803443
3-Cyclopropyl-1-(4-fluorophenyl)-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-B]pyridine-4-carboxylic acid
CID 167735086
1-(4-Chlorophenyl)-3-cyclopropyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 170916799
1-(3-Fluorophenyl)-3-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 170916889
ethyl 1-(2-fluorophenyl)-3-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 135650091
1-(2-fluorophenyl)-3-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 135650100
2-(5-Benzamido-3-methylpyrazol-1-yl)ethyl benzoate
CID 2320463
methyl p-(N-3-phenyl-2,3-diazabicyclo[3.3.0]octa-1,4-dien-4-ylcarbamoyl)benzoate
CID 43036706
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate (CID 166163666) is ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(=O)[nH]c2c1c(C(CC)CC)nn2-c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is RFSOPCKBJRKFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-4-12(5-2)18-17-15(20(26)27-6-3)11-16(25)22-19(17)24(23-18)14-9-7-13(21)8-10-14/h7-12H,4-6H2,1-3H3,(H,22,25).
What are the key properties of ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-6-oxo-3-pentan-3-yl-7H-pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 166163666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).