ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate

C22H19BrN4O2 — CID 155684792

IUPACethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cn2)nc2n[nH]c(-c3ccc(CC)cc3)c12
InChIInChI=1S/C22H19BrN4O2/c1-3-13-5-7-14(8-6-13)20-19-16(22(28)29-4-2)11-18(25-21(19)27-26-20)17-10-9-15(23)12-24-17/h5-12H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyTXWVKTVBMXWVGP-UHFFFAOYSA-N
MW451.32 g/mol
LogP5.19
Rot. Bonds5

About ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 155684792) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID155684792
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Nameethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cn2)nc2n[nH]c(-c3ccc(CC)cc3)c12
InChIInChI=1S/C22H19BrN4O2/c1-3-13-5-7-14(8-6-13)20-19-16(22(28)29-4-2)11-18(25-21(19)27-26-20)17-10-9-15(23)12-24-17/h5-12H,3-4H2,1-2H3,(H,25,26,27)
InChIKeyTXWVKTVBMXWVGP-UHFFFAOYSA-N
XLogP5.19
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
6-(4-Bromophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600248
6-[4-(4-Bromophenyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600806
Ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
CID 162663177
4-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)benzoic acid
CID 164611950
Ethyl 1,3-dimethyl-6-pyridin-4-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 2997652
Ethyl 3-methyl-1-pyridin-2-yl-6-pyridin-4-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 3000130
Ethyl 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601939
Ethyl 4-(4-bromoanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11165164
Ethyl 3-{[3-(2,4-dimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-3-yl)propanoyl]amino}benzoate
CID 16009224
butyl 4-(2H-pyrazolo[3,4-d]pyrimidin-4-ylamino)benzoate
CID 16033881
Ethyl 6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601642

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (CID 155684792) is ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cn2)nc2n[nH]c(-c3ccc(CC)cc3)c12.
What is the InChIKey of ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is TXWVKTVBMXWVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-3-13-5-7-14(8-6-13)20-19-16(22(28)29-4-2)11-18(25-21(19)27-26-20)17-10-9-15(23)12-24-17/h5-12H,3-4H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-bromo-2-pyridinyl)-3-(4-ethylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 155684792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).