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

C8H9F3N2O3 — CID 58542579

IUPACmethyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)nn1C
InChIInChI=1S/C8H9F3N2O3/c1-13-5(7(14)15-2)3-6(12-13)16-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyKNVKESBQYJPLKP-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.15
Rot. Bonds3

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

methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (PubChem CID 58542579) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
PubChem CID58542579
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Namemethyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OCC(F)(F)F)nn1C
InChIInChI=1S/C8H9F3N2O3/c1-13-5(7(14)15-2)3-6(12-13)16-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyKNVKESBQYJPLKP-UHFFFAOYSA-N
XLogP1.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate (CID 58542579) is methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is COC(=O)c1cc(OCC(F)(F)F)nn1C.
What is the InChIKey of methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
The InChIKey is KNVKESBQYJPLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-13-5(7(14)15-2)3-6(12-13)16-4-8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate?
methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate has a molecular weight of 238.16 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylate is sourced from PubChem (CID 58542579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).