2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate

C15H14ClF3N2O5 — CID 159209652

IUPAC2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C12H8ClF3N2O3.C3H6O2/c13-7-3-1-2-4-8(7)18-10(21-6-11(19)20)5-9(17-18)12(14,15)16;1-3(4)5-2/h1-5H,6H2,(H,19,20);1-2H3
InChIKeyKQIGYHFMZBJFHF-UHFFFAOYSA-N
MW394.73 g/mol
LogP3.19
Rot. Bonds4

About 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate (PubChem CID 159209652) has the molecular formula C15H14ClF3N2O5 and a molecular weight of 394.73 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
PubChem CID159209652
Molecular FormulaC15H14ClF3N2O5
Molecular Weight394.73 g/mol
Exact Mass394.05
IUPAC Name2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate
SMILESCOC(C)=O.O=C(O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C12H8ClF3N2O3.C3H6O2/c13-7-3-1-2-4-8(7)18-10(21-6-11(19)20)5-9(17-18)12(14,15)16;1-3(4)5-2/h1-5H,6H2,(H,19,20);1-2H3
InChIKeyKQIGYHFMZBJFHF-UHFFFAOYSA-N
XLogP3.19
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.73
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57470290
methyl (2S)-2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-2-phenylacetate
CID 57458466
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,6-dimethylphenyl)acetamide
CID 57458370
N-(2-chloro-4-methylphenyl)-2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetamide
CID 57458383
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5-methoxy-2-methylphenyl)acetamide
CID 57458246
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[(3-methoxyphenyl)methyl]acetamide
CID 57458282
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 59240395
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 57458490
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-6-methylbenzoic acid
CID 57458553
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(naphthalen-1-ylmethyl)acetamide
CID 57458468
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-pyridin-3-ylacetamide
CID 57458479
2-[[2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetyl]amino]-4-fluorobenzoic acid
CID 57458592

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate (CID 159209652) is 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate is COC(C)=O.O=C(O)COc1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate?
The InChIKey is KQIGYHFMZBJFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O3.C3H6O2/c13-7-3-1-2-4-8(7)18-10(21-6-11(19)20)5-9(17-18)12(14,15)16;1-3(4)5-2/h1-5H,6H2,(H,19,20);1-2H3.
What are the key properties of 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate?
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate has a molecular weight of 394.73 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxyacetic acid;methyl acetate is sourced from PubChem (CID 159209652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).