4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole

C12H11Br2N3O3 — CID 107089480

IUPAC4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2cc(Br)cc([N+](=O)[O-])c2)c1CBr
InChIInChI=1S/C12H11Br2N3O3/c1-7-11(6-13)12(16(2)15-7)20-10-4-8(14)3-9(5-10)17(18)19/h3-5H,6H2,1-2H3
InChIKeyCJGXCYDFSKULKV-UHFFFAOYSA-N
MW405.05 g/mol
LogP4.09
Rot. Bonds4

About 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole

4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole (PubChem CID 107089480) has the molecular formula C12H11Br2N3O3 and a molecular weight of 405.05 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
PubChem CID107089480
Molecular FormulaC12H11Br2N3O3
Molecular Weight405.05 g/mol
Exact Mass402.92
IUPAC Name4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Oc2cc(Br)cc([N+](=O)[O-])c2)c1CBr
InChIInChI=1S/C12H11Br2N3O3/c1-7-11(6-13)12(16(2)15-7)20-10-4-8(14)3-9(5-10)17(18)19/h3-5H,6H2,1-2H3
InChIKeyCJGXCYDFSKULKV-UHFFFAOYSA-N
XLogP4.09
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.05
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088261
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088293
5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 107089446
4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
CID 107087762
4-(bromomethyl)-5-(4-iodophenoxy)-1,3-dimethylpyrazole
CID 107087513
1-[5-(3-bromo-5-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 81332320
4-(bromomethyl)-5-(3-ethylphenoxy)-1,3-dimethylpyrazole
CID 107086346
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
5-(3-bromo-5-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
CID 81332452
4-(bromomethyl)-5-(1-ethylpyrazol-4-yl)oxy-1,3-dimethylpyrazole
CID 107089254
5-bromo-2-(3-bromo-5-nitrophenoxy)-4-methylpyridine
CID 103589277

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole (CID 107089480) is 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole is Cc1nn(C)c(Oc2cc(Br)cc([N+](=O)[O-])c2)c1CBr.
What is the InChIKey of 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole?
The InChIKey is CJGXCYDFSKULKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N3O3/c1-7-11(6-13)12(16(2)15-7)20-10-4-8(14)3-9(5-10)17(18)19/h3-5H,6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole?
4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole has a molecular weight of 405.05 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(3-bromo-5-nitrophenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 107089480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).