methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate

C14H11ClF3N3O5 — CID 15017282

IUPACmethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClF3N3O5/c1-20-12(14(16,17)18)11(15)13(19-20)26-8-3-4-9(21(23)24)7(5-8)6-10(22)25-2/h3-5H,6H2,1-2H3
InChIKeyBCDMURHGYRAVDR-UHFFFAOYSA-N
MW393.71 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate

methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate (PubChem CID 15017282) has the molecular formula C14H11ClF3N3O5 and a molecular weight of 393.71 g/mol. Its IUPAC name is methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
PubChem CID15017282
Molecular FormulaC14H11ClF3N3O5
Molecular Weight393.71 g/mol
Exact Mass393.03
IUPAC Namemethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClF3N3O5/c1-20-12(14(16,17)18)11(15)13(19-20)26-8-3-4-9(21(23)24)7(5-8)6-10(22)25-2/h3-5H,6H2,1-2H3
InChIKeyBCDMURHGYRAVDR-UHFFFAOYSA-N
XLogP3.51
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 53.51
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 methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate 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

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanol
CID 15017298
1-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethanone
CID 19779921
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]methanediol
CID 53763421
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-2-methyl-3-nitroaniline
CID 53776386
5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoic acid
CID 53860244
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enenitrile
CID 53878727
N-butan-2-yloxy-1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]ethenamine
CID 57072550
4-Chloro-1-methyl-3-[4-nitro-3-(2-nitroso-2-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
CID 57220541
4-Chloro-1-methyl-3-[4-nitro-3-(2-nitroso-1-propoxyethyl)phenoxy]-5-(trifluoromethyl)pyrazole
CID 57281218
3-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]prop-2-enoic acid
CID 70375029
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzoyl]-2-methylpropanedioic acid
CID 70375121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate?
The IUPAC name of methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate (CID 15017282) is methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate is COC(=O)Cc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate?
The InChIKey is BCDMURHGYRAVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O5/c1-20-12(14(16,17)18)11(15)13(19-20)26-8-3-4-9(21(23)24)7(5-8)6-10(22)25-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate?
methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate has a molecular weight of 393.71 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]acetate is sourced from PubChem (CID 15017282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).