4-bromo-1,3-dimethyl-5-nitropyrazole

C5H6BrN3O2 — CID 12634222

IUPAC4-bromo-1,3-dimethyl-5-nitropyrazole
SMILESCc1nn(C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C5H6BrN3O2/c1-3-4(6)5(9(10)11)8(2)7-3/h1-2H3
InChIKeyJFWMPYZTKOKUKB-UHFFFAOYSA-N
MW220.03 g/mol
LogP1.40
Rot. Bonds1

About 4-bromo-1,3-dimethyl-5-nitropyrazole

4-bromo-1,3-dimethyl-5-nitropyrazole (PubChem CID 12634222) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-5-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-5-nitropyrazole
PubChem CID12634222
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name4-bromo-1,3-dimethyl-5-nitropyrazole
SMILESCc1nn(C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C5H6BrN3O2/c1-3-4(6)5(9(10)11)8(2)7-3/h1-2H3
InChIKeyJFWMPYZTKOKUKB-UHFFFAOYSA-N
XLogP1.40
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1,3-dimethyl-1H-pyrazol-5-amine
CID 605717
1,3-dimethyl-5-nitro-1H-pyrazole
CID 6422592
5-(Bromomethyl)-1-methyl-3-nitro-1H-pyrazole
CID 58540356
4-Bromo-1,5-dimethyl-3-nitropyrazole
CID 68580022
1,3,4-Trimethyl-5-nitropyrazole
CID 69838433
4-Bromo-3-(bromomethyl)-5-isocyano-1-methylpyrazole
CID 141639389
4-Bromo-3-(bromomethyl)-5-isocyano-1-(trideuteriomethyl)pyrazole
CID 141639393
4-Bromo-5-isocyano-3-methyl-1-(trideuteriomethyl)pyrazole
CID 141639401
4-Bromo-3-[bromo(dideuterio)methyl]-5-isocyano-1-methylpyrazole
CID 141639418
4-Bromo-5-isocyano-1-methyl-3-(trideuteriomethyl)pyrazole
CID 141639424
4-Bromo-5-isocyano-1,3-dimethylpyrazole
CID 141639426
CID 156623823
CID 156623823

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-5-nitropyrazole?
The IUPAC name of 4-bromo-1,3-dimethyl-5-nitropyrazole (CID 12634222) is 4-bromo-1,3-dimethyl-5-nitropyrazole.
What is the SMILES notation for 4-bromo-1,3-dimethyl-5-nitropyrazole?
The canonical SMILES for 4-bromo-1,3-dimethyl-5-nitropyrazole is Cc1nn(C)c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-1,3-dimethyl-5-nitropyrazole?
The InChIKey is JFWMPYZTKOKUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c1-3-4(6)5(9(10)11)8(2)7-3/h1-2H3.
What are the key properties of 4-bromo-1,3-dimethyl-5-nitropyrazole?
4-bromo-1,3-dimethyl-5-nitropyrazole has a molecular weight of 220.03 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-5-nitropyrazole is sourced from PubChem (CID 12634222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).