3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

C8H13N3S2 — CID 135296140

IUPAC3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCC(C)N1Cc2[nH]nc(SS)c2C1
InChIInChI=1S/C8H13N3S2/c1-5(2)11-3-6-7(4-11)9-10-8(6)13-12/h5,12H,3-4H2,1-2H3,(H,9,10)
InChIKeyCIIMHXZYISYALU-UHFFFAOYSA-N
MW215.35 g/mol
LogP2.07
Rot. Bonds2

About 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (PubChem CID 135296140) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
PubChem CID135296140
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Name3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCC(C)N1Cc2[nH]nc(SS)c2C1
InChIInChI=1S/C8H13N3S2/c1-5(2)11-3-6-7(4-11)9-10-8(6)13-12/h5,12H,3-4H2,1-2H3,(H,9,10)
InChIKeyCIIMHXZYISYALU-UHFFFAOYSA-N
XLogP2.07
TPSA31.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (CID 135296140) is 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is CC(C)N1Cc2[nH]nc(SS)c2C1.
What is the InChIKey of 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The InChIKey is CIIMHXZYISYALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c1-5(2)11-3-6-7(4-11)9-10-8(6)13-12/h5,12H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole has a molecular weight of 215.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)-5-propan-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 135296140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).