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

C11H7F3N4O5 — CID 19775930

IUPAC3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N4O5/c1-16-9(11(12,13)14)5-10(15-16)23-6-2-3-7(17(19)20)8(4-6)18(21)22/h2-5H,1H3
InChIKeyVOKITQZACGHDRG-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.05
Rot. Bonds4

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

3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 19775930) has the molecular formula C11H7F3N4O5 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID19775930
Molecular FormulaC11H7F3N4O5
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1C(F)(F)F
InChIInChI=1S/C11H7F3N4O5/c1-16-9(11(12,13)14)5-10(15-16)23-6-2-3-7(17(19)20)8(4-6)18(21)22/h2-5H,1H3
InChIKeyVOKITQZACGHDRG-UHFFFAOYSA-N
XLogP3.05
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.05
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'}

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Related Compounds

5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
CID 150940560
2-(4-methoxy-3-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 166073857
1-chloro-2-(3,4-dinitrophenoxy)-3-fluoro-5-(trifluoromethyl)benzene
CID 15278945
1-methyl-7-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indazole
CID 166074042
[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-methylcarbamic acid
CID 22159841
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-ethyl-2-nitrobenzamide
CID 15017284
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetic acid
CID 2801295
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267669
3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426050
N-(2-methylprop-2-enyl)-2-nitro-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 126694851
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (CID 19775930) is 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1C(F)(F)F.
What is the InChIKey of 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is VOKITQZACGHDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O5/c1-16-9(11(12,13)14)5-10(15-16)23-6-2-3-7(17(19)20)8(4-6)18(21)22/h2-5H,1H3.
What are the key properties of 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 332.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19775930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).