methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate

C7H7F3N2O2 — CID 91459868

IUPACmethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c1-14-5(13)2-4-3-11-12-6(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyLONWHZFYIRCLPC-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.14
Rot. Bonds2

About methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate

methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate (PubChem CID 91459868) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
PubChem CID91459868
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Namemethyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate
SMILESCOC(=O)Cc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c1-14-5(13)2-4-3-11-12-6(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyLONWHZFYIRCLPC-UHFFFAOYSA-N
XLogP1.14
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate (CID 91459868) is methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate is COC(=O)Cc1cn[nH]c1C(F)(F)F.
What is the InChIKey of methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
The InChIKey is LONWHZFYIRCLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c1-14-5(13)2-4-3-11-12-6(4)7(8,9)10/h3H,2H2,1H3,(H,11,12).
What are the key properties of methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate?
methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate has a molecular weight of 208.14 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 91459868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).