1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine

C18H18N6O3S — CID 67528416

IUPAC1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(Nc3ccccc3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C18H18N6O3S/c1-3-24-17-13(10-20-24)16(21-12-7-5-4-6-8-12)14(9-19-17)18-23-22-15(27-18)11-28(2,25)26/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyYNKNCIRZOSKZFQ-UHFFFAOYSA-N
MW398.45 g/mol
LogP2.79
Rot. Bonds6

About 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine

1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine (PubChem CID 67528416) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine
PubChem CID67528416
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine
SMILESCCn1ncc2c(Nc3ccccc3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21
InChIInChI=1S/C18H18N6O3S/c1-3-24-17-13(10-20-24)16(21-12-7-5-4-6-8-12)14(9-19-17)18-23-22-15(27-18)11-28(2,25)26/h4-10H,3,11H2,1-2H3,(H,19,21)
InChIKeyYNKNCIRZOSKZFQ-UHFFFAOYSA-N
XLogP2.79
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine (CID 67528416) is 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine is CCn1ncc2c(Nc3ccccc3)c(-c3nnc(CS(C)(=O)=O)o3)cnc21.
What is the InChIKey of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is YNKNCIRZOSKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-3-24-17-13(10-20-24)16(21-12-7-5-4-6-8-12)14(9-19-17)18-23-22-15(27-18)11-28(2,25)26/h4-10H,3,11H2,1-2H3,(H,19,21).
What are the key properties of 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine?
1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 398.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]-N-phenylpyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 67528416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).