2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone

C7H8BrN3O3 — CID 45156993

IUPAC2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
SMILESCc1nn(C)c(C(=O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C7H8BrN3O3/c1-4-6(11(13)14)7(5(12)3-8)10(2)9-4/h3H2,1-2H3
InChIKeyZSCMSZCQGHZSRS-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.21
Rot. Bonds3

About 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone

2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone (PubChem CID 45156993) has the molecular formula C7H8BrN3O3 and a molecular weight of 262.06 g/mol. Its IUPAC name is 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
PubChem CID45156993
Molecular FormulaC7H8BrN3O3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone
SMILESCc1nn(C)c(C(=O)CBr)c1[N+](=O)[O-]
InChIInChI=1S/C7H8BrN3O3/c1-4-6(11(13)14)7(5(12)3-8)10(2)9-4/h3H2,1-2H3
InChIKeyZSCMSZCQGHZSRS-UHFFFAOYSA-N
XLogP1.21
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.21
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'}

Analyze 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-1,3-dimethyl-4-nitropyrazole-5-carboximidamide
CID 154085797
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862
(1,3-dimethyl-4-nitropyrazol-5-yl)-piperidin-1-ylmethanone
CID 20549924
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 119640665
N-cyclopentyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19578053
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 97331216
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361152
[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
CID 153408781
(2,6-dimethylmorpholin-4-yl)-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 17020381
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-3-methoxypropan-2-one
CID 63199115
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone?
The IUPAC name of 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone (CID 45156993) is 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone?
The canonical SMILES for 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone is Cc1nn(C)c(C(=O)CBr)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone?
The InChIKey is ZSCMSZCQGHZSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O3/c1-4-6(11(13)14)7(5(12)3-8)10(2)9-4/h3H2,1-2H3.
What are the key properties of 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone?
2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone has a molecular weight of 262.06 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1,3-dimethyl-4-nitropyrazol-5-yl)ethanone is sourced from PubChem (CID 45156993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).