methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

C7H8F3N3O2 — CID 107344387

IUPACmethyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(F)(F)F)cc1N
InChIInChI=1S/C7H8F3N3O2/c1-15-6(14)5-4(11)2-13(12-5)3-7(8,9)10/h2H,3,11H2,1H3
InChIKeyFICNYKRQUPDDOX-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.81
Rot. Bonds2

About methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (PubChem CID 107344387) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
PubChem CID107344387
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Namemethyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(F)(F)F)cc1N
InChIInChI=1S/C7H8F3N3O2/c1-15-6(14)5-4(11)2-13(12-5)3-7(8,9)10/h2H,3,11H2,1H3
InChIKeyFICNYKRQUPDDOX-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (CID 107344387) is methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CC(F)(F)F)cc1N.
What is the InChIKey of methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The InChIKey is FICNYKRQUPDDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-15-6(14)5-4(11)2-13(12-5)3-7(8,9)10/h2H,3,11H2,1H3.
What are the key properties of methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate has a molecular weight of 223.15 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107344387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).