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

C14H11ClF4N2O3 — CID 151942591

IUPACmethyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(-c2cc(C(F)(F)F)n(C)n2)c(F)cc1Cl
InChIInChI=1S/C14H11ClF4N2O3/c1-21-12(14(17,18)19)5-10(20-21)7-3-11(8(15)4-9(7)16)24-6-13(22)23-2/h3-5H,6H2,1-2H3
InChIKeyTUZJPCSJHXIUOJ-UHFFFAOYSA-N
MW366.70 g/mol
LogP3.45
Rot. Bonds4

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

methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate (PubChem CID 151942591) has the molecular formula C14H11ClF4N2O3 and a molecular weight of 366.70 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate
PubChem CID151942591
Molecular FormulaC14H11ClF4N2O3
Molecular Weight366.70 g/mol
Exact Mass366.04
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(-c2cc(C(F)(F)F)n(C)n2)c(F)cc1Cl
InChIInChI=1S/C14H11ClF4N2O3/c1-21-12(14(17,18)19)5-10(20-21)7-3-11(8(15)4-9(7)16)24-6-13(22)23-2/h3-5H,6H2,1-2H3
InChIKeyTUZJPCSJHXIUOJ-UHFFFAOYSA-N
XLogP3.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate (CID 151942591) is methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate is COC(=O)COc1cc(-c2cc(C(F)(F)F)n(C)n2)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate?
The InChIKey is TUZJPCSJHXIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N2O3/c1-21-12(14(17,18)19)5-10(20-21)7-3-11(8(15)4-9(7)16)24-6-13(22)23-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate?
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate has a molecular weight of 366.70 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 151942591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).