methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

C14H14F6N4O4 — CID 158658547

IUPACmethyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccnn1CC(F)(F)F.COC(=O)c1ccnn1CC(F)(F)F
InChIInChI=1S/2C7H7F3N2O2/c2*1-14-6(13)5-2-3-11-12(5)4-7(8,9)10/h2*2-3H,4H2,1H3
InChIKeyICLQCJLLTBJGSQ-UHFFFAOYSA-N
MW416.28 g/mol
LogP2.46
Rot. Bonds4

About methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (PubChem CID 158658547) has the molecular formula C14H14F6N4O4 and a molecular weight of 416.28 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
PubChem CID158658547
Molecular FormulaC14H14F6N4O4
Molecular Weight416.28 g/mol
Exact Mass416.09
IUPAC Namemethyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1ccnn1CC(F)(F)F.COC(=O)c1ccnn1CC(F)(F)F
InChIInChI=1S/2C7H7F3N2O2/c2*1-14-6(13)5-2-3-11-12(5)4-7(8,9)10/h2*2-3H,4H2,1H3
InChIKeyICLQCJLLTBJGSQ-UHFFFAOYSA-N
XLogP2.46
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (CID 158658547) is methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is COC(=O)c1ccnn1CC(F)(F)F.COC(=O)c1ccnn1CC(F)(F)F.
What is the InChIKey of methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The InChIKey is ICLQCJLLTBJGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7F3N2O2/c2*1-14-6(13)5-2-3-11-12(5)4-7(8,9)10/h2*2-3H,4H2,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate has a molecular weight of 416.28 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 158658547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).