4-(4-bromophenyl)-5-iodo-1H-pyrazole

C9H6BrIN2 — CID 165452201

IUPAC4-(4-bromophenyl)-5-iodo-1H-pyrazole
SMILESBrc1ccc(-c2cn[nH]c2I)cc1
InChIInChI=1S/C9H6BrIN2/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H,12,13)
InChIKeyYJVKFFBPYZWFFM-UHFFFAOYSA-N
MW348.97 g/mol
LogP3.44
Rot. Bonds1

About 4-(4-bromophenyl)-5-iodo-1H-pyrazole

4-(4-bromophenyl)-5-iodo-1H-pyrazole (PubChem CID 165452201) has the molecular formula C9H6BrIN2 and a molecular weight of 348.97 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-iodo-1H-pyrazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-iodo-1H-pyrazole
PubChem CID165452201
Molecular FormulaC9H6BrIN2
Molecular Weight348.97 g/mol
Exact Mass347.88
IUPAC Name4-(4-bromophenyl)-5-iodo-1H-pyrazole
SMILESBrc1ccc(-c2cn[nH]c2I)cc1
InChIInChI=1S/C9H6BrIN2/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H,12,13)
InChIKeyYJVKFFBPYZWFFM-UHFFFAOYSA-N
XLogP3.44
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.97
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-iodo-1H-pyrazole?
The IUPAC name of 4-(4-bromophenyl)-5-iodo-1H-pyrazole (CID 165452201) is 4-(4-bromophenyl)-5-iodo-1H-pyrazole.
What is the SMILES notation for 4-(4-bromophenyl)-5-iodo-1H-pyrazole?
The canonical SMILES for 4-(4-bromophenyl)-5-iodo-1H-pyrazole is Brc1ccc(-c2cn[nH]c2I)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5-iodo-1H-pyrazole?
The InChIKey is YJVKFFBPYZWFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIN2/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H,12,13).
What are the key properties of 4-(4-bromophenyl)-5-iodo-1H-pyrazole?
4-(4-bromophenyl)-5-iodo-1H-pyrazole has a molecular weight of 348.97 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-iodo-1H-pyrazole is sourced from PubChem (CID 165452201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).