3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C16H12BrIN4 — CID 3652322

IUPAC3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESBrc1cncc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)c1
InChIInChI=1S/C16H12BrIN4/c17-11-7-10(8-19-9-11)15-14-5-6-20-16(14)22(21-15)13-3-1-12(18)2-4-13/h1-4,7-9,20H,5-6H2
InChIKeyOPHVRPMHBYFGSJ-UHFFFAOYSA-N
MW467.11 g/mol
LogP4.27
Rot. Bonds2

About 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3652322) has the molecular formula C16H12BrIN4 and a molecular weight of 467.11 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3652322
Molecular FormulaC16H12BrIN4
Molecular Weight467.11 g/mol
Exact Mass465.93
IUPAC Name3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESBrc1cncc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)c1
InChIInChI=1S/C16H12BrIN4/c17-11-7-10(8-19-9-11)15-14-5-6-20-16(14)22(21-15)13-3-1-12(18)2-4-13/h1-4,7-9,20H,5-6H2
InChIKeyOPHVRPMHBYFGSJ-UHFFFAOYSA-N
XLogP4.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.11
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3652322) is 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Brc1cncc(-c2nn(-c3ccc(I)cc3)c3c2CCN3)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is OPHVRPMHBYFGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrIN4/c17-11-7-10(8-19-9-11)15-14-5-6-20-16(14)22(21-15)13-3-1-12(18)2-4-13/h1-4,7-9,20H,5-6H2.
What are the key properties of 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 467.11 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3652322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).