4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole

C11H9BrIN3O2 — CID 66093297

IUPAC4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2I)c(C)c1Br
InChIInChI=1S/C11H9BrIN3O2/c1-6-11(12)7(2)15(14-6)10-4-3-8(16(17)18)5-9(10)13/h3-5H,1-2H3
InChIKeyZNWMJGZUMYKMMB-UHFFFAOYSA-N
MW422.02 g/mol
LogP3.76
Rot. Bonds2

About 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole

4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole (PubChem CID 66093297) has the molecular formula C11H9BrIN3O2 and a molecular weight of 422.02 g/mol. Its IUPAC name is 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
PubChem CID66093297
Molecular FormulaC11H9BrIN3O2
Molecular Weight422.02 g/mol
Exact Mass420.89
IUPAC Name4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc([N+](=O)[O-])cc2I)c(C)c1Br
InChIInChI=1S/C11H9BrIN3O2/c1-6-11(12)7(2)15(14-6)10-4-3-8(16(17)18)5-9(10)13/h3-5H,1-2H3
InChIKeyZNWMJGZUMYKMMB-UHFFFAOYSA-N
XLogP3.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.02
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 66081126
4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
3,5-diethyl-1-(2-iodo-4-nitrophenyl)pyrazole
CID 82698964
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
4-bromo-1-(4,5-dimethoxy-2-nitrophenyl)-3,5-dimethylpyrazole
CID 83004087
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline
CID 66080354
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596
[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene
CID 27518071

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole (CID 66093297) is 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole is Cc1nn(-c2ccc([N+](=O)[O-])cc2I)c(C)c1Br.
What is the InChIKey of 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole?
The InChIKey is ZNWMJGZUMYKMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrIN3O2/c1-6-11(12)7(2)15(14-6)10-4-3-8(16(17)18)5-9(10)13/h3-5H,1-2H3.
What are the key properties of 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole?
4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole has a molecular weight of 422.02 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 66093297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).