3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

C8H12IN3O — CID 118493352

IUPAC3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCOCCN1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C8H12IN3O/c1-13-3-2-12-4-6-7(5-12)10-11-8(6)9/h2-5H2,1H3,(H,10,11)
InChIKeySJQSFDZINHKYQJ-UHFFFAOYSA-N
MW293.11 g/mol
LogP0.98
Rot. Bonds3

About 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole

3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (PubChem CID 118493352) has the molecular formula C8H12IN3O and a molecular weight of 293.11 g/mol. Its IUPAC name is 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
PubChem CID118493352
Molecular FormulaC8H12IN3O
Molecular Weight293.11 g/mol
Exact Mass293.00
IUPAC Name3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole
SMILESCOCCN1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C8H12IN3O/c1-13-3-2-12-4-6-7(5-12)10-11-8(6)9/h2-5H2,1H3,(H,10,11)
InChIKeySJQSFDZINHKYQJ-UHFFFAOYSA-N
XLogP0.98
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The IUPAC name of 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole (CID 118493352) is 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole.
What is the SMILES notation for 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The canonical SMILES for 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is COCCN1Cc2[nH]nc(I)c2C1.
What is the InChIKey of 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
The InChIKey is SJQSFDZINHKYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O/c1-13-3-2-12-4-6-7(5-12)10-11-8(6)9/h2-5H2,1H3,(H,10,11).
What are the key properties of 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole?
3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole has a molecular weight of 293.11 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(2-methoxyethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 118493352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).