5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline

C13H12ClF3N4O4 — CID 15017291

IUPAC5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline
SMILESCON(C)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClF3N4O4/c1-19-11(13(15,16)17)10(14)12(18-19)25-7-4-5-8(21(22)23)9(6-7)20(2)24-3/h4-6H,1-3H3
InChIKeyLTHFIUSMJDYTLU-UHFFFAOYSA-N
MW380.71 g/mol
LogP3.79
Rot. Bonds5

About 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline

5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline (PubChem CID 15017291) has the molecular formula C13H12ClF3N4O4 and a molecular weight of 380.71 g/mol. Its IUPAC name is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline
PubChem CID15017291
Molecular FormulaC13H12ClF3N4O4
Molecular Weight380.71 g/mol
Exact Mass380.05
IUPAC Name5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline
SMILESCON(C)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClF3N4O4/c1-19-11(13(15,16)17)10(14)12(18-19)25-7-4-5-8(21(22)23)9(6-7)20(2)24-3/h4-6H,1-3H3
InChIKeyLTHFIUSMJDYTLU-UHFFFAOYSA-N
XLogP3.79
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.71
LogP ≤ 53.79
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

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
5-Trifluoromethyl-4-chloro-3-(3'-dimethylhydrazino-4'-nitrophenoxy)-1-methylpyrazole
CID 15017292
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
2-[2-amino-5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)phenylamino]propan-1-ol
CID 19775925
4-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775926
4-(4-bromo-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775929
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775930
5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitroaniline
CID 19775936
2-[5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitrophenylamino]-propane-1-ol
CID 19775941
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
CID 22159822

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline?
The IUPAC name of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline (CID 15017291) is 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline?
The canonical SMILES for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline is CON(C)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline?
The InChIKey is LTHFIUSMJDYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4O4/c1-19-11(13(15,16)17)10(14)12(18-19)25-7-4-5-8(21(22)23)9(6-7)20(2)24-3/h4-6H,1-3H3.
What are the key properties of 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline?
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline has a molecular weight of 380.71 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline is sourced from PubChem (CID 15017291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).