ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate

C7H8F3N3O2 — CID 178171203

IUPACethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cnn1N
InChIInChI=1S/C7H8F3N3O2/c1-2-15-6(14)5-4(7(8,9)10)3-12-13(5)11/h3H,2,11H2,1H3
InChIKeyGJACUAWZWSCHLM-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.79
Rot. Bonds2

About ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 178171203) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID178171203
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Nameethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cnn1N
InChIInChI=1S/C7H8F3N3O2/c1-2-15-6(14)5-4(7(8,9)10)3-12-13(5)11/h3H,2,11H2,1H3
InChIKeyGJACUAWZWSCHLM-UHFFFAOYSA-N
XLogP0.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 178171203) is ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)cnn1N.
What is the InChIKey of ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is GJACUAWZWSCHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-2-15-6(14)5-4(7(8,9)10)3-12-13(5)11/h3H,2,11H2,1H3.
What are the key properties of ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 223.15 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 178171203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).