6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole

C22H22BClN8O4 — CID 163463210

IUPAC6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2cn[nH]c2n1.Cc1noc(C)c1B(O)O.Clc1ccc2cn[nH]c2n1
InChIInChI=1S/C11H10N4O.C6H4ClN3.C5H8BNO3/c1-6-10(7(2)16-15-6)9-4-3-8-5-12-14-11(8)13-9;7-5-2-1-4-3-8-10-6(4)9-5;1-3-5(6(8)9)4(2)10-7-3/h3-5H,1-2H3,(H,12,13,14);1-3H,(H,8,9,10);8-9H,1-2H3
InChIKeyBQJSFLAZJAXWKD-UHFFFAOYSA-N
MW508.74 g/mol
LogP2.81
Rot. Bonds2

About 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole

6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole (PubChem CID 163463210) has the molecular formula C22H22BClN8O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole.

Molecular Properties

Compound Name6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole
PubChem CID163463210
Molecular FormulaC22H22BClN8O4
Molecular Weight508.74 g/mol
Exact Mass508.15
IUPAC Name6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc2cn[nH]c2n1.Cc1noc(C)c1B(O)O.Clc1ccc2cn[nH]c2n1
InChIInChI=1S/C11H10N4O.C6H4ClN3.C5H8BNO3/c1-6-10(7(2)16-15-6)9-4-3-8-5-12-14-11(8)13-9;7-5-2-1-4-3-8-10-6(4)9-5;1-3-5(6(8)9)4(2)10-7-3/h3-5H,1-2H3,(H,12,13,14);1-3H,(H,8,9,10);8-9H,1-2H3
InChIKeyBQJSFLAZJAXWKD-UHFFFAOYSA-N
XLogP2.81
TPSA175.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142624326
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142624231
7-(4-Chloro-1-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl)benzo[d]isoxazol-3-amine
CID 58083232
7-(4-Chloro-1-methylpyrazolo[5,4-b]pyridin-6-yl)-6,7-dihydro-1,2-benzoxazol-3-amine
CID 70886707
4-(5-(1-ethyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl)-3,5-dimethylisoxazole
CID 71603656
7-[4-(chloromethyl)-1H-pyrazolo[5,4-b]pyridin-6-yl]-1,2-benzoxazol-3-amine
CID 91363811
3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole
CID 139331043
3-methyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole
CID 139331400
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-(4,5-dimethyl-1H-pyrazol-3-yl)ethanone
CID 149168554
methyl 6-chloro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;methyl 6-(1-methylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine-3-carboxylate;(1-methylpyrazol-4-yl)boronic acid
CID 157703660
Bis(carbon dioxide);6-chloro-3-ethylimidazo[1,2-b]pyridazine;4-imidazo[1,2-b]pyridazin-6-yl-3,5-dimethyl-1,2-oxazole
CID 158395836
5-chloro-N-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159771541

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole?
The IUPAC name of 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole (CID 163463210) is 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole.
What is the SMILES notation for 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole?
The canonical SMILES for 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole is Cc1noc(C)c1-c1ccc2cn[nH]c2n1.Cc1noc(C)c1B(O)O.Clc1ccc2cn[nH]c2n1.
What is the InChIKey of 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole?
The InChIKey is BQJSFLAZJAXWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O.C6H4ClN3.C5H8BNO3/c1-6-10(7(2)16-15-6)9-4-3-8-5-12-14-11(8)13-9;7-5-2-1-4-3-8-10-6(4)9-5;1-3-5(6(8)9)4(2)10-7-3/h3-5H,1-2H3,(H,12,13,14);1-3H,(H,8,9,10);8-9H,1-2H3.
What are the key properties of 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole?
6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole has a molecular weight of 508.74 g/mol, XLogP of 2.81, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1H-pyrazolo[5,4-b]pyridine;(3,5-dimethyl-1,2-oxazol-4-yl)boronic acid;3,5-dimethyl-4-(1H-pyrazolo[5,4-b]pyridin-6-yl)-1,2-oxazole is sourced from PubChem (CID 163463210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).