1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone

C7H8F3N3O — CID 126498078

IUPAC1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(CC(F)(F)F)nc1N
InChIInChI=1S/C7H8F3N3O/c1-4(14)5-2-13(12-6(5)11)3-7(8,9)10/h2H,3H2,1H3,(H2,11,12)
InChIKeyUHCWLYDZWYENCH-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.23
Rot. Bonds2

About 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone

1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone (PubChem CID 126498078) has the molecular formula C7H8F3N3O and a molecular weight of 207.16 g/mol. Its IUPAC name is 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
PubChem CID126498078
Molecular FormulaC7H8F3N3O
Molecular Weight207.16 g/mol
Exact Mass207.06
IUPAC Name1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1cn(CC(F)(F)F)nc1N
InChIInChI=1S/C7H8F3N3O/c1-4(14)5-2-13(12-6(5)11)3-7(8,9)10/h2H,3H2,1H3,(H2,11,12)
InChIKeyUHCWLYDZWYENCH-UHFFFAOYSA-N
XLogP1.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-1-(1-(propan-2-yl)-1H-pyrazol-4-yl)ethan-1-one
CID 63754238
2,2,2-Trifluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 80099174
2,2,2-trifluoro-1-[1-(2-methylpropyl)-1H-pyrazol-4-yl]ethan-1-one
CID 63753688
1-[1-(butan-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroethan-1-one
CID 63754964
2,2,2-Trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 107886865
2,2-Difluoro-1-[1-(propan-2-yl)-1h-pyrazol-4-yl]ethan-1-one
CID 122192580
1-(1-Butan-2-ylpyrazol-4-yl)-2,2-difluoroethanone
CID 122192581
2,2-Difluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192582
2,2-Difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192583
3-amino-1-methyl-1H-pyrazole-4-carboxamide
CID 17118319
1-(1-ethyl-1H-pyrazol-4-yl)ethanone
CID 4912928
2,2-Difluoro-1-(1-isobutyl-1H-pyrazol-4-yl)ethanone
CID 50896785

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone (CID 126498078) is 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone is CC(=O)c1cn(CC(F)(F)F)nc1N.
What is the InChIKey of 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
The InChIKey is UHCWLYDZWYENCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c1-4(14)5-2-13(12-6(5)11)3-7(8,9)10/h2H,3H2,1H3,(H2,11,12).
What are the key properties of 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone?
1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone has a molecular weight of 207.16 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 126498078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).