3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C9H13N3S — CID 83847646

IUPAC3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESC1CSC(c2n[nH]c3c2CNC3)C1
InChIInChI=1S/C9H13N3S/c1-2-8(13-3-1)9-6-4-10-5-7(6)11-12-9/h8,10H,1-5H2,(H,11,12)
InChIKeyBCASJUJJVIQHNK-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.58
Rot. Bonds1

About 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 83847646) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID83847646
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESC1CSC(c2n[nH]c3c2CNC3)C1
InChIInChI=1S/C9H13N3S/c1-2-8(13-3-1)9-6-4-10-5-7(6)11-12-9/h8,10H,1-5H2,(H,11,12)
InChIKeyBCASJUJJVIQHNK-UHFFFAOYSA-N
XLogP1.58
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 83847646) is 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is C1CSC(c2n[nH]c3c2CNC3)C1.
What is the InChIKey of 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is BCASJUJJVIQHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-2-8(13-3-1)9-6-4-10-5-7(6)11-12-9/h8,10H,1-5H2,(H,11,12).
What are the key properties of 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 195.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 83847646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).