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

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Related Compounds

methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-N-methylacetamide
CID 101148256
methyl 2-[2-chloro-5-[5-chloro-1-(difluoromethyl)-2-methylimidazol-4-yl]-4-fluorophenoxy]acetate
CID 19959935
methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
CID 137481362
4-chloro-3-[4-chloro-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 22400702
2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
CID 172823112
3-[2,4-dichloro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145266956
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
methyl 2-[2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]sulfanylacetate
CID 145266848
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044

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).