6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine

C21H26N8O2S — CID 121378397

IUPAC6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CN(S(C)(=O)=O)C4)c3)cn3nccc23)cn1
InChIInChI=1S/C21H26N8O2S/c1-4-17(5-2)27-11-16(9-24-27)21-20-6-7-22-29(20)14-19(25-21)15-8-23-28(10-15)18-12-26(13-18)32(3,30)31/h6-11,14,17-18H,4-5,12-13H2,1-3H3
InChIKeyKBKFIKWCFFXFIH-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.63
Rot. Bonds7

About 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine

6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine (PubChem CID 121378397) has the molecular formula C21H26N8O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
PubChem CID121378397
Molecular FormulaC21H26N8O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CN(S(C)(=O)=O)C4)c3)cn3nccc23)cn1
InChIInChI=1S/C21H26N8O2S/c1-4-17(5-2)27-11-16(9-24-27)21-20-6-7-22-29(20)14-19(25-21)15-8-23-28(10-15)18-12-26(13-18)32(3,30)31/h6-11,14,17-18H,4-5,12-13H2,1-3H3
InChIKeyKBKFIKWCFFXFIH-UHFFFAOYSA-N
XLogP2.63
TPSA103.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(Cyanomethyl)-3-(4-(6-(1-methylpyrazol-4-yl)pyrazolo(1,5-a)pyrazin-4-yl)pyrazol-1-yl)cyclobutane-1-carbonitrile
CID 130339268
2-[3-[4-[6-(1-Methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
CID 155804555
US10144738, Example 7
CID 130339265
US10144738, Example 11
CID 130339270
2-[1-Ethyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 130380621
3-(Cyanomethyl)-3-[4-[6-(1-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
CID 162644467
2-[1-Acetyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 162659816
2-[1-(Cyclopropylmethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 162659852
2-[1-(2-Hydroxyethyl)-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 162664855
US10189845, Example 48
CID 121390964
US10189845, Example 138
CID 121391056
US10144738, Example 17
CID 130339304

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine?
The IUPAC name of 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine (CID 121378397) is 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine is CCC(CC)n1cc(-c2nc(-c3cnn(C4CN(S(C)(=O)=O)C4)c3)cn3nccc23)cn1.
What is the InChIKey of 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine?
The InChIKey is KBKFIKWCFFXFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S/c1-4-17(5-2)27-11-16(9-24-27)21-20-6-7-22-29(20)14-19(25-21)15-8-23-28(10-15)18-12-26(13-18)32(3,30)31/h6-11,14,17-18H,4-5,12-13H2,1-3H3.
What are the key properties of 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine?
6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine has a molecular weight of 454.56 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 121378397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).