4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide

C23H29N7O2S — CID 121391106

IUPAC4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(CC4CCS(=O)(=O)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C23H29N7O2S/c1-3-20(4-2)29-15-19(12-26-29)23-22-5-8-24-30(22)16-21(27-23)18-11-25-28(14-18)13-17-6-9-33(31,32)10-7-17/h5,8,11-12,14-17,20H,3-4,6-7,9-10,13H2,1-2H3
InChIKeyRJJDBVLQFUOSJC-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.64
Rot. Bonds7

About 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide

4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide (PubChem CID 121391106) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide
PubChem CID121391106
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC Name4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(CC4CCS(=O)(=O)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C23H29N7O2S/c1-3-20(4-2)29-15-19(12-26-29)23-22-5-8-24-30(22)16-21(27-23)18-11-25-28(14-18)13-17-6-9-33(31,32)10-7-17/h5,8,11-12,14-17,20H,3-4,6-7,9-10,13H2,1-2H3
InChIKeyRJJDBVLQFUOSJC-UHFFFAOYSA-N
XLogP3.64
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide (CID 121391106) is 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide is CCC(CC)n1cc(-c2nc(-c3cnn(CC4CCS(=O)(=O)CC4)c3)cn3nccc23)cn1.
What is the InChIKey of 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide?
The InChIKey is RJJDBVLQFUOSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-3-20(4-2)29-15-19(12-26-29)23-22-5-8-24-30(22)16-21(27-23)18-11-25-28(14-18)13-17-6-9-33(31,32)10-7-17/h5,8,11-12,14-17,20H,3-4,6-7,9-10,13H2,1-2H3.
What are the key properties of 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide?
4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide has a molecular weight of 467.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 121391106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).