1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone

C8H6BrN5O3 — CID 1257369

IUPAC1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)n1cc(Br)cn1
InChIInChI=1S/C8H6BrN5O3/c9-6-3-10-13(4-6)8(15)5-12-2-1-7(11-12)14(16)17/h1-4H,5H2
InChIKeyHGBJODKOIHVXGU-UHFFFAOYSA-N
MW300.07 g/mol
LogP1.09
Rot. Bonds3

About 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone

1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 1257369) has the molecular formula C8H6BrN5O3 and a molecular weight of 300.07 g/mol. Its IUPAC name is 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID1257369
Molecular FormulaC8H6BrN5O3
Molecular Weight300.07 g/mol
Exact Mass298.97
IUPAC Name1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)n1cc(Br)cn1
InChIInChI=1S/C8H6BrN5O3/c9-6-3-10-13(4-6)8(15)5-12-2-1-7(11-12)14(16)17/h1-4H,5H2
InChIKeyHGBJODKOIHVXGU-UHFFFAOYSA-N
XLogP1.09
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone (CID 1257369) is 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone is O=C(Cn1ccc([N+](=O)[O-])n1)n1cc(Br)cn1.
What is the InChIKey of 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is HGBJODKOIHVXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5O3/c9-6-3-10-13(4-6)8(15)5-12-2-1-7(11-12)14(16)17/h1-4H,5H2.
What are the key properties of 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone?
1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 300.07 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopyrazol-1-yl)-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1257369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).