4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole

C11H7BrF3N3O2 — CID 61060050

IUPAC4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C11H7BrF3N3O2/c12-9-6-17(16-10(9)18(19)20)5-7-1-3-8(4-2-7)11(13,14)15/h1-4,6H,5H2
InChIKeyHASWCQWEJGWQTD-UHFFFAOYSA-N
MW350.09 g/mol
LogP3.62
Rot. Bonds3

About 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole

4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 61060050) has the molecular formula C11H7BrF3N3O2 and a molecular weight of 350.09 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
PubChem CID61060050
Molecular FormulaC11H7BrF3N3O2
Molecular Weight350.09 g/mol
Exact Mass348.97
IUPAC Name4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C11H7BrF3N3O2/c12-9-6-17(16-10(9)18(19)20)5-7-1-3-8(4-2-7)11(13,14)15/h1-4,6H,5H2
InChIKeyHASWCQWEJGWQTD-UHFFFAOYSA-N
XLogP3.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
4-bromo-1-[(2,6-dichlorophenyl)methyl]-3-nitropyrazole
CID 2992129
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
4-bromo-3-nitro-1-(thiophen-2-ylmethyl)pyrazole
CID 61059275
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
CID 115517847
4-bromo-1-[(5-chlorothiophen-2-yl)methyl]-3-nitropyrazole
CID 47300989
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
4-bromo-1-(3-chloroprop-2-enyl)-3-nitropyrazole
CID 61175859
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433
4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
CID 61193654
3-(4-bromo-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19567874

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole (CID 61060050) is 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole is O=[N+]([O-])c1nn(Cc2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?
The InChIKey is HASWCQWEJGWQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2/c12-9-6-17(16-10(9)18(19)20)5-7-1-3-8(4-2-7)11(13,14)15/h1-4,6H,5H2.
What are the key properties of 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole?
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 350.09 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 61060050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).