ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate

C11H16F3N3O2 — CID 178139631

IUPACethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(n1cc(C(F)(F)F)cn1)C(C)(C)N
InChIInChI=1S/C11H16F3N3O2/c1-4-19-9(18)8(10(2,3)15)17-6-7(5-16-17)11(12,13)14/h5-6,8H,4,15H2,1-3H3
InChIKeyIWZRBQKDWPHGOF-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.74
Rot. Bonds4

About ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate

ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate (PubChem CID 178139631) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate
PubChem CID178139631
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nameethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)C(n1cc(C(F)(F)F)cn1)C(C)(C)N
InChIInChI=1S/C11H16F3N3O2/c1-4-19-9(18)8(10(2,3)15)17-6-7(5-16-17)11(12,13)14/h5-6,8H,4,15H2,1-3H3
InChIKeyIWZRBQKDWPHGOF-UHFFFAOYSA-N
XLogP1.74
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate (CID 178139631) is ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate is CCOC(=O)C(n1cc(C(F)(F)F)cn1)C(C)(C)N.
What is the InChIKey of ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate?
The InChIKey is IWZRBQKDWPHGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-4-19-9(18)8(10(2,3)15)17-6-7(5-16-17)11(12,13)14/h5-6,8H,4,15H2,1-3H3.
What are the key properties of ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate?
ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate has a molecular weight of 279.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 178139631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).