1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone

C7H8BrN3O3 — CID 161433095

IUPAC1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])nn1CCBr
InChIInChI=1S/C7H8BrN3O3/c1-5(12)6-4-7(11(13)14)9-10(6)3-2-8/h4H,2-3H2,1H3
InChIKeyGQBKKLXZJYHNMC-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.39
Rot. Bonds4

About 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone

1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone (PubChem CID 161433095) has the molecular formula C7H8BrN3O3 and a molecular weight of 262.06 g/mol. Its IUPAC name is 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone
PubChem CID161433095
Molecular FormulaC7H8BrN3O3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])nn1CCBr
InChIInChI=1S/C7H8BrN3O3/c1-5(12)6-4-7(11(13)14)9-10(6)3-2-8/h4H,2-3H2,1H3
InChIKeyGQBKKLXZJYHNMC-UHFFFAOYSA-N
XLogP1.39
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone?
The IUPAC name of 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone (CID 161433095) is 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])nn1CCBr.
What is the InChIKey of 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone?
The InChIKey is GQBKKLXZJYHNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O3/c1-5(12)6-4-7(11(13)14)9-10(6)3-2-8/h4H,2-3H2,1H3.
What are the key properties of 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone?
1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone has a molecular weight of 262.06 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromoethyl)-3-nitropyrazol-5-yl]ethanone is sourced from PubChem (CID 161433095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).