1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

C17H18N4OS — CID 110237513

IUPAC1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2[nH]nc3ncccc23)C1
InChIInChI=1S/C17H18N4OS/c22-15(9-12-5-8-23-11-12)21-7-2-3-13(10-21)16-14-4-1-6-18-17(14)20-19-16/h1,4-6,8,11,13H,2-3,7,9-10H2,(H,18,19,20)
InChIKeyYFQQTIRINPYCBC-UHFFFAOYSA-N
MW326.42 g/mol
LogP2.97
Rot. Bonds3

About 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 110237513) has the molecular formula C17H18N4OS and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID110237513
Molecular FormulaC17H18N4OS
Molecular Weight326.42 g/mol
Exact Mass326.12
IUPAC Name1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2[nH]nc3ncccc23)C1
InChIInChI=1S/C17H18N4OS/c22-15(9-12-5-8-23-11-12)21-7-2-3-13(10-21)16-14-4-1-6-18-17(14)20-19-16/h1,4-6,8,11,13H,2-3,7,9-10H2,(H,18,19,20)
InChIKeyYFQQTIRINPYCBC-UHFFFAOYSA-N
XLogP2.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (CID 110237513) is 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCC(c2[nH]nc3ncccc23)C1.
What is the InChIKey of 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is YFQQTIRINPYCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-15(9-12-5-8-23-11-12)21-7-2-3-13(10-21)16-14-4-1-6-18-17(14)20-19-16/h1,4-6,8,11,13H,2-3,7,9-10H2,(H,18,19,20).
What are the key properties of 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 326.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 110237513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).