3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole

C5H9N3 — CID 90768268

IUPAC3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole
SMILESC1N=NC2CNCC12
InChIInChI=1S/C5H9N3/c1-4-2-7-8-5(4)3-6-1/h4-6H,1-3H2
InChIKeyDHAFZAJGOWCOBP-UHFFFAOYSA-N
MW111.15 g/mol
LogP0.04
Rot. Bonds

About 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole

3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole (PubChem CID 90768268) has the molecular formula C5H9N3 and a molecular weight of 111.15 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole
PubChem CID90768268
Molecular FormulaC5H9N3
Molecular Weight111.15 g/mol
Exact Mass111.08
IUPAC Name3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole
SMILESC1N=NC2CNCC12
InChIInChI=1S/C5H9N3/c1-4-2-7-8-5(4)3-6-1/h4-6H,1-3H2
InChIKeyDHAFZAJGOWCOBP-UHFFFAOYSA-N
XLogP0.04
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole?
The IUPAC name of 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole (CID 90768268) is 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole is C1N=NC2CNCC12.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole?
The InChIKey is DHAFZAJGOWCOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3/c1-4-2-7-8-5(4)3-6-1/h4-6H,1-3H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole?
3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole has a molecular weight of 111.15 g/mol, XLogP of 0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 90768268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).