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

C11H9BrIN3O2 — CID 66081126

IUPAC4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(I)cc2[N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H9BrIN3O2/c1-6-11(12)7(2)15(14-6)9-4-3-8(13)5-10(9)16(17)18/h3-5H,1-2H3
InChIKeyPWAPNDNDYJYHJK-UHFFFAOYSA-N
MW422.02 g/mol
LogP3.76
Rot. Bonds2

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

4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole (PubChem CID 66081126) has the molecular formula C11H9BrIN3O2 and a molecular weight of 422.02 g/mol. Its IUPAC name is 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
PubChem CID66081126
Molecular FormulaC11H9BrIN3O2
Molecular Weight422.02 g/mol
Exact Mass420.89
IUPAC Name4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole
SMILESCc1nn(-c2ccc(I)cc2[N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H9BrIN3O2/c1-6-11(12)7(2)15(14-6)9-4-3-8(13)5-10(9)16(17)18/h3-5H,1-2H3
InChIKeyPWAPNDNDYJYHJK-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-(2-iodo-4-nitrophenyl)-3,5-dimethylpyrazole
CID 66093297
4-bromo-1-(5-bromo-2-nitrophenyl)-3,5-dimethylpyrazole
CID 65343683
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
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-nitroquinoline
CID 103964827
1-[4-(chloromethyl)-2-nitrophenyl]-3,4,5-trimethylpyrazole
CID 61225167
(1R)-1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372268
3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-amine
CID 134405647
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methyl-5-nitropyridine
CID 62475881
6-(4-bromo-3,5-dimethylpyrazol-1-yl)-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890230

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole (CID 66081126) is 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole is Cc1nn(-c2ccc(I)cc2[N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole?
The InChIKey is PWAPNDNDYJYHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrIN3O2/c1-6-11(12)7(2)15(14-6)9-4-3-8(13)5-10(9)16(17)18/h3-5H,1-2H3.
What are the key properties of 4-bromo-1-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole?
4-bromo-1-(4-iodo-2-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-(4-iodo-2-nitrophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 66081126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).