2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline

C17H10BrN5O2 — CID 175468193

IUPAC2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline
SMILESO=[N+]([O-])c1cccc(-n2cc(-c3nc4ccccc4nc3Br)cn2)c1
InChIInChI=1S/C17H10BrN5O2/c18-17-16(20-14-6-1-2-7-15(14)21-17)11-9-19-22(10-11)12-4-3-5-13(8-12)23(24)25/h1-10H
InChIKeyYTTQAMSQHZXBNF-UHFFFAOYSA-N
MW396.20 g/mol
LogP4.15
Rot. Bonds3

About 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline

2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline (PubChem CID 175468193) has the molecular formula C17H10BrN5O2 and a molecular weight of 396.20 g/mol. Its IUPAC name is 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline.

Molecular Properties

Compound Name2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline
PubChem CID175468193
Molecular FormulaC17H10BrN5O2
Molecular Weight396.20 g/mol
Exact Mass395.00
IUPAC Name2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline
SMILESO=[N+]([O-])c1cccc(-n2cc(-c3nc4ccccc4nc3Br)cn2)c1
InChIInChI=1S/C17H10BrN5O2/c18-17-16(20-14-6-1-2-7-15(14)21-17)11-9-19-22(10-11)12-4-3-5-13(8-12)23(24)25/h1-10H
InChIKeyYTTQAMSQHZXBNF-UHFFFAOYSA-N
XLogP4.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 154687621
CID 154687621
4-fluoro-1-(3-nitrophenyl)pyrazole
CID 134957783
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
4-nitro-1-phenylpyrazole
CID 2755894
N-[[1-(3-nitrophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271718
3-(3-nitrophenyl)imidazo[4,5-b]quinoxaline
CID 10356922
4-bromo-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 116818685
3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
CID 59800540
3-[1-(3-nitrophenyl)pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
CID 62719112
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
1,3-benzothiazol-2-ylmethyl 1-(3-nitrophenyl)pyrazole-3-carboxylate
CID 55666372
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline?
The IUPAC name of 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline (CID 175468193) is 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline.
What is the SMILES notation for 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline?
The canonical SMILES for 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline is O=[N+]([O-])c1cccc(-n2cc(-c3nc4ccccc4nc3Br)cn2)c1.
What is the InChIKey of 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline?
The InChIKey is YTTQAMSQHZXBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN5O2/c18-17-16(20-14-6-1-2-7-15(14)21-17)11-9-19-22(10-11)12-4-3-5-13(8-12)23(24)25/h1-10H.
What are the key properties of 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline?
2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline has a molecular weight of 396.20 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[1-(3-nitrophenyl)pyrazol-4-yl]quinoxaline is sourced from PubChem (CID 175468193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).