2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone

C13H12BrN3O3 — CID 47300929

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc(Br)c([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C13H12BrN3O3/c1-8-3-4-10(9(2)5-8)12(18)7-16-6-11(14)13(15-16)17(19)20/h3-6H,7H2,1-2H3
InChIKeyXTGLBFPKXIVBKC-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.05
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone

2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 47300929) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
PubChem CID47300929
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)Cn2cc(Br)c([N+](=O)[O-])n2)c(C)c1
InChIInChI=1S/C13H12BrN3O3/c1-8-3-4-10(9(2)5-8)12(18)7-16-6-11(14)13(15-16)17(19)20/h3-6H,7H2,1-2H3
InChIKeyXTGLBFPKXIVBKC-UHFFFAOYSA-N
XLogP3.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
CID 61059590
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738
2-(2-bromo-4-nitroimidazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 71617866
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-3-methylbenzamide
CID 114485142
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
4-bromo-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-nitropyrazole
CID 66361233
5-bromo-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310833
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
2-(4-bromo-3-nitropyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1076666
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone (CID 47300929) is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)Cn2cc(Br)c([N+](=O)[O-])n2)c(C)c1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is XTGLBFPKXIVBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-3-4-10(9(2)5-8)12(18)7-16-6-11(14)13(15-16)17(19)20/h3-6H,7H2,1-2H3.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone?
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 338.16 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 47300929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).