methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

C11H16F3N3O2 — CID 165475390

IUPACmethyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(F)(F)F)c(N)c1C(C)(C)C
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)6-7(9(18)19-4)16-17(8(6)15)5-11(12,13)14/h5,15H2,1-4H3
InChIKeyYIKOFEZUFZJSRC-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.11
Rot. Bonds2

About methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (PubChem CID 165475390) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
PubChem CID165475390
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Namemethyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(F)(F)F)c(N)c1C(C)(C)C
InChIInChI=1S/C11H16F3N3O2/c1-10(2,3)6-7(9(18)19-4)16-17(8(6)15)5-11(12,13)14/h5,15H2,1-4H3
InChIKeyYIKOFEZUFZJSRC-UHFFFAOYSA-N
XLogP2.11
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
methyl 5-amino-1-propyl-4-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 165485668
methyl 5-amino-2-ethyl-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 103544613
methyl 2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 158658547
methyl 5-acetyl-4-amino-1-(methoxymethyl)pyrazole-3-carboxylate
CID 164537514
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate
CID 102808444
methyl 5-amino-1,4-dipropylpyrazole-3-carboxylate
CID 165475313
methyl 4-amino-1-tert-butylpyrazole-3-carboxylate
CID 122445443
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197
methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate
CID 102808835

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (CID 165475390) is methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is COC(=O)c1nn(CC(F)(F)F)c(N)c1C(C)(C)C.
What is the InChIKey of methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The InChIKey is YIKOFEZUFZJSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-10(2,3)6-7(9(18)19-4)16-17(8(6)15)5-11(12,13)14/h5,15H2,1-4H3.
What are the key properties of methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 165475390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).