(2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate

C13H9Cl2F3N2O3 — CID 601776

IUPAC(2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate
SMILESCn1nc(OCC(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3N2O3/c1-20-10(13(16,17)18)5-11(19-20)22-6-12(21)23-9-3-2-7(14)4-8(9)15/h2-5H,6H2,1H3
InChIKeyXRQXLSJENLTQKJ-UHFFFAOYSA-N
MW369.13 g/mol
LogP3.73
Rot. Bonds4

About (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate

(2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate (PubChem CID 601776) has the molecular formula C13H9Cl2F3N2O3 and a molecular weight of 369.13 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate
PubChem CID601776
Molecular FormulaC13H9Cl2F3N2O3
Molecular Weight369.13 g/mol
Exact Mass367.99
IUPAC Name(2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate
SMILESCn1nc(OCC(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C13H9Cl2F3N2O3/c1-20-10(13(16,17)18)5-11(19-20)22-6-12(21)23-9-3-2-7(14)4-8(9)15/h2-5H,6H2,1H3
InChIKeyXRQXLSJENLTQKJ-UHFFFAOYSA-N
XLogP3.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Pyrazole, 1-(2,4-dichlorophenoxyacetyl)-3,5-dimethyl-
CID 83258
1-(2,4-Dichloro-phenoxy)-3-(3,5-dimethyl-pyrazol-1-yl)-propan-2-ol
CID 3152400
1-[2-(2,4-dichlorophenoxy)ethyl]-3,5-dimethyl-1H-pyrazole
CID 654750
(2,4-Dichlorophenyl) 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypropanoate
CID 2801299
1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-(2,4,6-trichlorophenoxy)propan-2-ol
CID 2914947
Methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
CID 15672045
Ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
CID 15672178
5-Trifluoromethyl-4-chloro-3-(3'-ethoxy-4-chlorophenoxy)-1-methylpyrazole
CID 19779914
4-Chloro-3-(4-chloro-3-methoxyphenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
CID 19779923
5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 53685652
Propyl 2-[2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyanilino]oxyacetate
CID 57000087
(2S)-2-[2,4-dichloro-5-[5-(difluoromethyl)-4-ethenyl-2-methylpyrazol-3-yl]oxyphenoxy]propanoic acid
CID 68708040

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate?
The IUPAC name of (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate (CID 601776) is (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate.
What is the SMILES notation for (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate?
The canonical SMILES for (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate is Cn1nc(OCC(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F.
What is the InChIKey of (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate?
The InChIKey is XRQXLSJENLTQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O3/c1-20-10(13(16,17)18)5-11(19-20)22-6-12(21)23-9-3-2-7(14)4-8(9)15/h2-5H,6H2,1H3.
What are the key properties of (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate?
(2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate has a molecular weight of 369.13 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetate is sourced from PubChem (CID 601776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).