6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine

C20H25N5O2S — CID 159145034

IUPAC6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine
SMILESCCC1(C)CCN(c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)[nH]nc3n2)CC1
InChIInChI=1S/C20H25N5O2S/c1-4-20(2)9-11-25(12-10-20)16-13-21-18-17(23-24-19(18)22-16)14-5-7-15(8-6-14)28(3,26)27/h5-8,13H,4,9-12H2,1-3H3,(H,22,23,24)
InChIKeyDFUPLBSQAFFRNL-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.44
Rot. Bonds4

About 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine

6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine (PubChem CID 159145034) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine
PubChem CID159145034
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine
SMILESCCC1(C)CCN(c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)[nH]nc3n2)CC1
InChIInChI=1S/C20H25N5O2S/c1-4-20(2)9-11-25(12-10-20)16-13-21-18-17(23-24-19(18)22-16)14-5-7-15(8-6-14)28(3,26)27/h5-8,13H,4,9-12H2,1-3H3,(H,22,23,24)
InChIKeyDFUPLBSQAFFRNL-UHFFFAOYSA-N
XLogP3.44
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine?
The IUPAC name of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine (CID 159145034) is 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine is CCC1(C)CCN(c2cnc3c(-c4ccc(S(C)(=O)=O)cc4)[nH]nc3n2)CC1.
What is the InChIKey of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine?
The InChIKey is DFUPLBSQAFFRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-4-20(2)9-11-25(12-10-20)16-13-21-18-17(23-24-19(18)22-16)14-5-7-15(8-6-14)28(3,26)27/h5-8,13H,4,9-12H2,1-3H3,(H,22,23,24).
What are the key properties of 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine?
6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine has a molecular weight of 399.52 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethyl-4-methylpiperidin-1-yl)-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 159145034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).