methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate

C14H12ClF3N2O4 — CID 21292451

IUPACmethyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate
SMILESCOC(=O)COc1cc(C)nn1-c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N2O4/c1-8-5-12(23-7-13(21)22-2)20(19-8)11-4-3-9(6-10(11)15)24-14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyKZBGPSPFPJMDMB-UHFFFAOYSA-N
MW364.71 g/mol
LogP3.28
Rot. Bonds5

About methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate

methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate (PubChem CID 21292451) has the molecular formula C14H12ClF3N2O4 and a molecular weight of 364.71 g/mol. Its IUPAC name is methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate
PubChem CID21292451
Molecular FormulaC14H12ClF3N2O4
Molecular Weight364.71 g/mol
Exact Mass364.04
IUPAC Namemethyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate
SMILESCOC(=O)COc1cc(C)nn1-c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N2O4/c1-8-5-12(23-7-13(21)22-2)20(19-8)11-4-3-9(6-10(11)15)24-14(16,17)18/h3-6H,7H2,1-2H3
InChIKeyKZBGPSPFPJMDMB-UHFFFAOYSA-N
XLogP3.28
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate (CID 21292451) is methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate is COC(=O)COc1cc(C)nn1-c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate?
The InChIKey is KZBGPSPFPJMDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O4/c1-8-5-12(23-7-13(21)22-2)20(19-8)11-4-3-9(6-10(11)15)24-14(16,17)18/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate?
methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate has a molecular weight of 364.71 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methylpyrazol-3-yl]oxyacetate is sourced from PubChem (CID 21292451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).