3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole

C7H10IN3 — CID 138750379

IUPAC3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCC1(C)NCc2c(I)n[nH]c21
InChIInChI=1S/C7H10IN3/c1-7(2)5-4(3-9-7)6(8)11-10-5/h9H,3H2,1-2H3,(H,10,11)
InChIKeyQCYNBHWQYXXKNN-UHFFFAOYSA-N
MW263.08 g/mol
LogP1.35
Rot. Bonds

About 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole

3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole (PubChem CID 138750379) has the molecular formula C7H10IN3 and a molecular weight of 263.08 g/mol. Its IUPAC name is 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole
PubChem CID138750379
Molecular FormulaC7H10IN3
Molecular Weight263.08 g/mol
Exact Mass262.99
IUPAC Name3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCC1(C)NCc2c(I)n[nH]c21
InChIInChI=1S/C7H10IN3/c1-7(2)5-4(3-9-7)6(8)11-10-5/h9H,3H2,1-2H3,(H,10,11)
InChIKeyQCYNBHWQYXXKNN-UHFFFAOYSA-N
XLogP1.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole (CID 138750379) is 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole is CC1(C)NCc2c(I)n[nH]c21.
What is the InChIKey of 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The InChIKey is QCYNBHWQYXXKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10IN3/c1-7(2)5-4(3-9-7)6(8)11-10-5/h9H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole?
3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole has a molecular weight of 263.08 g/mol, XLogP of 1.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6,6-dimethyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 138750379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).