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

C20H23N7O2S — CID 121391108

IUPAC3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CS(=O)(=O)C4)c3)cn3nccc23)cn1
InChIInChI=1S/C20H23N7O2S/c1-3-16(4-2)25-10-15(8-23-25)20-19-5-6-21-27(19)11-18(24-20)14-7-22-26(9-14)17-12-30(28,29)13-17/h5-11,16-17H,3-4,12-13H2,1-2H3
InChIKeyBAZXVQQXNBSIOH-UHFFFAOYSA-N
MW425.52 g/mol
LogP2.79
Rot. Bonds6

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

3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide (PubChem CID 121391108) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide
PubChem CID121391108
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CS(=O)(=O)C4)c3)cn3nccc23)cn1
InChIInChI=1S/C20H23N7O2S/c1-3-16(4-2)25-10-15(8-23-25)20-19-5-6-21-27(19)11-18(24-20)14-7-22-26(9-14)17-12-30(28,29)13-17/h5-11,16-17H,3-4,12-13H2,1-2H3
InChIKeyBAZXVQQXNBSIOH-UHFFFAOYSA-N
XLogP2.79
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide?
The IUPAC name of 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide (CID 121391108) is 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide?
The canonical SMILES for 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide is CCC(CC)n1cc(-c2nc(-c3cnn(C4CS(=O)(=O)C4)c3)cn3nccc23)cn1.
What is the InChIKey of 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide?
The InChIKey is BAZXVQQXNBSIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-3-16(4-2)25-10-15(8-23-25)20-19-5-6-21-27(19)11-18(24-20)14-7-22-26(9-14)17-12-30(28,29)13-17/h5-11,16-17H,3-4,12-13H2,1-2H3.
What are the key properties of 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide?
3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide has a molecular weight of 425.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thietane 1,1-dioxide is sourced from PubChem (CID 121391108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).