1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone

C11H8BrN3O3 — CID 62873582

IUPAC1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1-n1cc(Br)cn1
InChIInChI=1S/C11H8BrN3O3/c1-7(16)10-4-9(15(17)18)2-3-11(10)14-6-8(12)5-13-14/h2-6H,1H3
InChIKeyDXEISICCIPCYFC-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.75
Rot. Bonds3

About 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone

1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone (PubChem CID 62873582) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
PubChem CID62873582
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1-n1cc(Br)cn1
InChIInChI=1S/C11H8BrN3O3/c1-7(16)10-4-9(15(17)18)2-3-11(10)14-6-8(12)5-13-14/h2-6H,1H3
InChIKeyDXEISICCIPCYFC-UHFFFAOYSA-N
XLogP2.75
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.75
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

1-[2-(4-bromopyrazol-1-yl)phenyl]ethanone
CID 61035945
[4-(4-bromopyrazol-1-yl)phenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 55602262
(1S)-1-[4-(4-bromopyrazol-1-yl)-3-nitrophenyl]ethanol
CID 55185224
1-[2-(4,5-dimethylimidazol-1-yl)-5-nitrophenyl]ethanone
CID 62871209
4-(4-bromopyrazol-1-yl)-3-nitrobenzonitrile
CID 54910621
4-(4-bromopyrazol-1-yl)-3-nitrobenzaldehyde
CID 54909745
4-(4-bromopyrazol-1-yl)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 55037069
5-nitro-2-(1,2,4-triazol-1-yl)benzoic acid
CID 16789625
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate
CID 122619408
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone (CID 62873582) is 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1-n1cc(Br)cn1.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone?
The InChIKey is DXEISICCIPCYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c1-7(16)10-4-9(15(17)18)2-3-11(10)14-6-8(12)5-13-14/h2-6H,1H3.
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone?
1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone has a molecular weight of 310.11 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromopyrazol-1-yl)-5-nitrophenyl]ethanone is sourced from PubChem (CID 62873582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).