ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

C8H10F3N3O2 — CID 59001562

IUPACethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(CC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-2-16-7(15)5-3-6(12)14(13-5)4-8(9,10)11/h3H,2,4,12H2,1H3
InChIKeyFJPLHMXYXDUZBF-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.20
Rot. Bonds3

About ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (PubChem CID 59001562) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
PubChem CID59001562
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Nameethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(CC(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-2-16-7(15)5-3-6(12)14(13-5)4-8(9,10)11/h3H,2,4,12H2,1H3
InChIKeyFJPLHMXYXDUZBF-UHFFFAOYSA-N
XLogP1.20
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (CID 59001562) is ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(CC(F)(F)F)n1.
What is the InChIKey of ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The InChIKey is FJPLHMXYXDUZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-2-16-7(15)5-3-6(12)14(13-5)4-8(9,10)11/h3H,2,4,12H2,1H3.
What are the key properties of ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 59001562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).