3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

C5H6IN3 — CID 118493371

IUPAC3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESIc1n[nH]c2c1CNC2
InChIInChI=1S/C5H6IN3/c6-5-3-1-7-2-4(3)8-9-5/h7H,1-2H2,(H,8,9)
InChIKeyVAUSQHGROSHDDF-UHFFFAOYSA-N
MW235.03 g/mol
LogP0.62
Rot. Bonds

About 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole

3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (PubChem CID 118493371) has the molecular formula C5H6IN3 and a molecular weight of 235.03 g/mol. Its IUPAC name is 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
PubChem CID118493371
Molecular FormulaC5H6IN3
Molecular Weight235.03 g/mol
Exact Mass234.96
IUPAC Name3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
SMILESIc1n[nH]c2c1CNC2
InChIInChI=1S/C5H6IN3/c6-5-3-1-7-2-4(3)8-9-5/h7H,1-2H2,(H,8,9)
InChIKeyVAUSQHGROSHDDF-UHFFFAOYSA-N
XLogP0.62
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.03
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole
CID 10943091
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazol-3-amine
CID 16784575
3-(trifluoromethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
CID 50989373
3-iodo-5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole
CID 117614475
3-Methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 55287365
1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole hydrochloride
CID 66521745
3-Methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole hydrochloride
CID 73977855
5-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 88057610
3-Methyl-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole
CID 91148564
3-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole dihydrochloride
CID 91663839
3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 118493352
3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole
CID 138750379

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole (CID 118493371) is 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is Ic1n[nH]c2c1CNC2.
What is the InChIKey of 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
The InChIKey is VAUSQHGROSHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6IN3/c6-5-3-1-7-2-4(3)8-9-5/h7H,1-2H2,(H,8,9).
What are the key properties of 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole?
3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole has a molecular weight of 235.03 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 118493371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).