2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium

C32H28ClF3N3O4+ — CID 70135449

IUPAC2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17N2.C15H11ClF3NO4/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-13H,1-2H3;3-8H,2H2,1H3/q+1;
InChIKeyQTYHWXKYLVNWKD-UHFFFAOYSA-N
MW611.04 g/mol
LogP8.64
Rot. Bonds7

About 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium

2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (PubChem CID 70135449) has the molecular formula C32H28ClF3N3O4+ and a molecular weight of 611.04 g/mol. Its IUPAC name is 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
PubChem CID70135449
Molecular FormulaC32H28ClF3N3O4+
Molecular Weight611.04 g/mol
Exact Mass610.17
IUPAC Name2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
InChIInChI=1S/C17H17N2.C15H11ClF3NO4/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-13H,1-2H3;3-8H,2H2,1H3/q+1;
InChIKeyQTYHWXKYLVNWKD-UHFFFAOYSA-N
XLogP8.64
TPSA70.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.04
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Pyrazol-1-yl-methyl alpha-(5-(2-chloro-4-trifluoromethyl-phenoxy)-2-nitrophenoxy)-propionate
CID 13100685
Pyrazol-1-ylmethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 13100686
2-Pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 13219044
2-Pyrazol-1-ylethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 13219045
1-[4-[5-[2,6-Dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]butyl]pyrazole
CID 57258123
4-Chloro-1-methyl-3-[3-(2-methylphenoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
CID 70375276
1-Pyrazol-1-ylethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70532190
1-Pyrazol-1-ylethyl 2-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoate
CID 70532379
4-Chloro-1-methyl-3-[4-nitro-3-(1-phenylethoxy)phenoxy]-5-(trifluoromethyl)pyrazole
CID 173392386
Ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-pyrazol-1-ylpropanoate
CID 20488776

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The IUPAC name of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (CID 70135449) is 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.
What is the SMILES notation for 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The canonical SMILES for 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.
What is the InChIKey of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The InChIKey is QTYHWXKYLVNWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2.C15H11ClF3NO4/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-13H,1-2H3;3-8H,2H2,1H3/q+1;.
What are the key properties of 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium has a molecular weight of 611.04 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is sourced from PubChem (CID 70135449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).