2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one

C9H12F3N3O — CID 116592924

IUPAC2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCCn1nccc1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-3-15-6(4-5-14-15)7(16)8(2,13)9(10,11)12/h4-5H,3,13H2,1-2H3
InChIKeyVNRJHZHKXZVSLP-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.37
Rot. Bonds3

About 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one

2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one (PubChem CID 116592924) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one
PubChem CID116592924
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCCn1nccc1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-3-15-6(4-5-14-15)7(16)8(2,13)9(10,11)12/h4-5H,3,13H2,1-2H3
InChIKeyVNRJHZHKXZVSLP-UHFFFAOYSA-N
XLogP1.37
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one (CID 116592924) is 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one is CCn1nccc1C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The InChIKey is VNRJHZHKXZVSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-3-15-6(4-5-14-15)7(16)8(2,13)9(10,11)12/h4-5H,3,13H2,1-2H3.
What are the key properties of 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one has a molecular weight of 235.21 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-ethylpyrazol-3-yl)-3,3,3-trifluoro-2-methylpropan-1-one is sourced from PubChem (CID 116592924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).