[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

C17H14ClFN4O3 — CID 31615030

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)cc12
InChIInChI=1S/C17H14ClFN4O3/c1-9-12-5-10(7-20-16(12)23(2)22-9)17(25)26-8-15(24)21-14-4-3-11(19)6-13(14)18/h3-7H,8H2,1-2H3,(H,21,24)
InChIKeyFZPIUZZCQLQYCU-UHFFFAOYSA-N
MW376.78 g/mol
LogP2.86
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 31615030) has the molecular formula C17H14ClFN4O3 and a molecular weight of 376.78 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID31615030
Molecular FormulaC17H14ClFN4O3
Molecular Weight376.78 g/mol
Exact Mass376.07
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCc1nn(C)c2ncc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)cc12
InChIInChI=1S/C17H14ClFN4O3/c1-9-12-5-10(7-20-16(12)23(2)22-9)17(25)26-8-15(24)21-14-4-3-11(19)6-13(14)18/h3-7H,8H2,1-2H3,(H,21,24)
InChIKeyFZPIUZZCQLQYCU-UHFFFAOYSA-N
XLogP2.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.78
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(diethylamino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46519914
[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513987
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 78893655
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2715388
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46514004
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527344
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193460
methyl 4-chloro-3-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]benzoate
CID 78839848
2-(3,5-dimethylphenoxy)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 47019045

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate (CID 31615030) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is Cc1nn(C)c2ncc(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)cc12.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is FZPIUZZCQLQYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3/c1-9-12-5-10(7-20-16(12)23(2)22-9)17(25)26-8-15(24)21-14-4-3-11(19)6-13(14)18/h3-7H,8H2,1-2H3,(H,21,24).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 376.78 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 31615030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).