methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate

C7H7F3N2O3 — CID 118484955

IUPACmethyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H7F3N2O3/c1-14-6(13)4-2-5(12-11-4)15-3-7(8,9)10/h2H,3H2,1H3,(H,11,12)
InChIKeySXTMIUMMDBGUNT-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.14
Rot. Bonds3

About methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate

methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate (PubChem CID 118484955) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate
PubChem CID118484955
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Namemethyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H7F3N2O3/c1-14-6(13)4-2-5(12-11-4)15-3-7(8,9)10/h2H,3H2,1H3,(H,11,12)
InChIKeySXTMIUMMDBGUNT-UHFFFAOYSA-N
XLogP1.14
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate (CID 118484955) is methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(OCC(F)(F)F)n[nH]1.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate?
The InChIKey is SXTMIUMMDBGUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-14-6(13)4-2-5(12-11-4)15-3-7(8,9)10/h2H,3H2,1H3,(H,11,12).
What are the key properties of methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate?
methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate has a molecular weight of 224.14 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 118484955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).