4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole

C11H6BrF3N4O5 — CID 19775929

IUPAC4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(Br)c1C(F)(F)F
InChIInChI=1S/C11H6BrF3N4O5/c1-17-9(11(13,14)15)8(12)10(16-17)24-5-2-3-6(18(20)21)7(4-5)19(22)23/h2-4H,1H3
InChIKeyRAUCKLGELAFVRQ-UHFFFAOYSA-N
MW411.09 g/mol
LogP3.81
Rot. Bonds4

About 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole

4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 19775929) has the molecular formula C11H6BrF3N4O5 and a molecular weight of 411.09 g/mol. Its IUPAC name is 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID19775929
Molecular FormulaC11H6BrF3N4O5
Molecular Weight411.09 g/mol
Exact Mass409.95
IUPAC Name4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(Br)c1C(F)(F)F
InChIInChI=1S/C11H6BrF3N4O5/c1-17-9(11(13,14)15)8(12)10(16-17)24-5-2-3-6(18(20)21)7(4-5)19(22)23/h2-4H,1H3
InChIKeyRAUCKLGELAFVRQ-UHFFFAOYSA-N
XLogP3.81
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.09
LogP ≤ 53.81
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'}

Analyze 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide
CID 2257318
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline
CID 15017291
5-Trifluoromethyl-4-chloro-3-(3'-dimethylhydrazino-4'-nitrophenoxy)-1-methylpyrazole
CID 15017292
4-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775926
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775930
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-phenylenediamine
CID 19775932
5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitroaniline
CID 19775936
2-[5-(4-bromo-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitrophenylamino]propan-1-ol
CID 19775943
3-Fluoro-5-(1-methyl-3-trifluoromethylpyrazol-5-yloxy)nitrobenzene
CID 69359936
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitroaniline
CID 149914878
1-Methyl-5-(3-nitrophenoxy)-3-(trifluoromethyl)pyrazole
CID 154312045
5-(2-Fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole
CID 172552791

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (CID 19775929) is 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is RAUCKLGELAFVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N4O5/c1-17-9(11(13,14)15)8(12)10(16-17)24-5-2-3-6(18(20)21)7(4-5)19(22)23/h2-4H,1H3.
What are the key properties of 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 411.09 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19775929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).