4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole

C10H6BrFN4O4 — CID 115981183

IUPAC4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1cc(F)cc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H6BrFN4O4/c11-9-5-14(13-10(9)16(19)20)4-6-1-7(12)3-8(2-6)15(17)18/h1-3,5H,4H2
InChIKeyOPMVFSLZXKLYOR-UHFFFAOYSA-N
MW345.08 g/mol
LogP2.65
Rot. Bonds4

About 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole

4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole (PubChem CID 115981183) has the molecular formula C10H6BrFN4O4 and a molecular weight of 345.08 g/mol. Its IUPAC name is 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
PubChem CID115981183
Molecular FormulaC10H6BrFN4O4
Molecular Weight345.08 g/mol
Exact Mass343.96
IUPAC Name4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1cc(F)cc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H6BrFN4O4/c11-9-5-14(13-10(9)16(19)20)4-6-1-7(12)3-8(2-6)15(17)18/h1-3,5H,4H2
InChIKeyOPMVFSLZXKLYOR-UHFFFAOYSA-N
XLogP2.65
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.08
LogP ≤ 52.65
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

4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
The IUPAC name of 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole (CID 115981183) is 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole is O=[N+]([O-])c1cc(F)cc(Cn2cc(Br)c([N+](=O)[O-])n2)c1.
What is the InChIKey of 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
The InChIKey is OPMVFSLZXKLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN4O4/c11-9-5-14(13-10(9)16(19)20)4-6-1-7(12)3-8(2-6)15(17)18/h1-3,5H,4H2.
What are the key properties of 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole has a molecular weight of 345.08 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 115981183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).