5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole

C12H20BrN3O2 — CID 66012873

IUPAC5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(C(C)C)C(C)Br
InChIInChI=1S/C12H20BrN3O2/c1-6-15-12(10(7(2)3)8(4)13)11(16(17)18)9(5)14-15/h7-8,10H,6H2,1-5H3
InChIKeyXFTCXCSCHMYYHL-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.64
Rot. Bonds5

About 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole

5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole (PubChem CID 66012873) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
PubChem CID66012873
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1C(C(C)C)C(C)Br
InChIInChI=1S/C12H20BrN3O2/c1-6-15-12(10(7(2)3)8(4)13)11(16(17)18)9(5)14-15/h7-8,10H,6H2,1-5H3
InChIKeyXFTCXCSCHMYYHL-UHFFFAOYSA-N
XLogP3.64
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.64
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-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
N-ethyl-4-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)pentan-2-amine
CID 66029595
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011510
5-(2-bromobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011511
3-(1,3-dimethyl-4-nitropyrazol-5-yl)-N-ethyl-4-methylpentan-2-amine
CID 63198351
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
CID 66011109
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
CID 63201638
N-but-3-yn-2-yl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 114417991

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole?
The IUPAC name of 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole (CID 66012873) is 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole?
The canonical SMILES for 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole is CCn1nc(C)c([N+](=O)[O-])c1C(C(C)C)C(C)Br.
What is the InChIKey of 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole?
The InChIKey is XFTCXCSCHMYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-6-15-12(10(7(2)3)8(4)13)11(16(17)18)9(5)14-15/h7-8,10H,6H2,1-5H3.
What are the key properties of 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole?
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole has a molecular weight of 318.22 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole is sourced from PubChem (CID 66012873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).