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

C16H17N5OS — CID 110234084

IUPAC1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2[nH]nc3nccnc23)C1
InChIInChI=1S/C16H17N5OS/c22-13(8-11-3-7-23-10-11)21-6-1-2-12(9-21)14-15-16(20-19-14)18-5-4-17-15/h3-5,7,10,12H,1-2,6,8-9H2,(H,18,19,20)
InChIKeyFXRPWDIMIWZULQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.36
Rot. Bonds3

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

1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 110234084) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID110234084
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCCC(c2[nH]nc3nccnc23)C1
InChIInChI=1S/C16H17N5OS/c22-13(8-11-3-7-23-10-11)21-6-1-2-12(9-21)14-15-16(20-19-14)18-5-4-17-15/h3-5,7,10,12H,1-2,6,8-9H2,(H,18,19,20)
InChIKeyFXRPWDIMIWZULQ-UHFFFAOYSA-N
XLogP2.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (CID 110234084) is 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCCC(c2[nH]nc3nccnc23)C1.
What is the InChIKey of 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is FXRPWDIMIWZULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-13(8-11-3-7-23-10-11)21-6-1-2-12(9-21)14-15-16(20-19-14)18-5-4-17-15/h3-5,7,10,12H,1-2,6,8-9H2,(H,18,19,20).
What are the key properties of 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 327.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 110234084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).