5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole

C12H20BrN3O2 — CID 66011510

IUPAC5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1CC(Br)C(C)(C)C
InChIInChI=1S/C12H20BrN3O2/c1-6-15-9(7-10(13)12(3,4)5)11(16(17)18)8(2)14-15/h10H,6-7H2,1-5H3
InChIKeyLFLIYUCVMQMVSE-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.47
Rot. Bonds4

About 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole

5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole (PubChem CID 66011510) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
PubChem CID66011510
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1CC(Br)C(C)(C)C
InChIInChI=1S/C12H20BrN3O2/c1-6-15-9(7-10(13)12(3,4)5)11(16(17)18)8(2)14-15/h10H,6-7H2,1-5H3
InChIKeyLFLIYUCVMQMVSE-UHFFFAOYSA-N
XLogP3.47
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-(2-bromobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011511
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
CID 66011109
5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66013658
5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole
CID 66027671
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873
1-cyclopropyl-N-ethyl-2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethanamine
CID 66012476
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
5-(2-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665
1-cyclopropyl-2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethanamine
CID 66029793
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025924

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole?
The IUPAC name of 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole (CID 66011510) is 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole?
The canonical SMILES for 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole is CCn1nc(C)c([N+](=O)[O-])c1CC(Br)C(C)(C)C.
What is the InChIKey of 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole?
The InChIKey is LFLIYUCVMQMVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-6-15-9(7-10(13)12(3,4)5)11(16(17)18)8(2)14-15/h10H,6-7H2,1-5H3.
What are the key properties of 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole?
5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole has a molecular weight of 318.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole is sourced from PubChem (CID 66011510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).