2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide

C14H14F3N3O2 — CID 118332106

IUPAC2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide
SMILESCn1c(CCNC(=O)C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C14H14F3N3O2/c1-19-11(7-8-18-13(22)14(15,16)17)9-12(21)20(19)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,18,22)
InChIKeyHLIMLSVHUUUYRO-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.40
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide (PubChem CID 118332106) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide
PubChem CID118332106
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide
SMILESCn1c(CCNC(=O)C(F)(F)F)cc(=O)n1-c1ccccc1
InChIInChI=1S/C14H14F3N3O2/c1-19-11(7-8-18-13(22)14(15,16)17)9-12(21)20(19)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,18,22)
InChIKeyHLIMLSVHUUUYRO-UHFFFAOYSA-N
XLogP1.40
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-phenyl-5-(sulfanylmethyl)pyrazol-3-one
CID 121006163
2,2,2-trifluoro-N-(2-naphthalen-2-ylethyl)acetamide
CID 19963458
5-(fluoromethyl)-1,2-diphenylpyrazol-3-one
CID 86211986
N,N'-bis(3,3-diphenylpropyl)-2,2,3,3-tetrafluorobutanediamide
CID 4162787
N-(2,2-diphenylethyl)-2,2,2-trifluoroacetamide
CID 59644379
2,2,2-trifluoro-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide
CID 11779359
N-[2-(1,4-dioxonaphthalen-2-yl)ethyl]-2,2,2-trifluoroacetamide
CID 102308505
N-[2-(3-aminophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 58723639
N-[2-(3-aminophenyl)ethyl]-2,2,2-trifluoroacetamide;hydrochloride
CID 86611680
1,5-dimethyl-2-phenyl-4-(2,2,2-trifluoroacetyl)pyrazol-3-one
CID 174506740
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652
N-butyl-2,2,2-trifluoroacetamide;2-(3-phenylpropylamino)acetic acid
CID 142350928

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide (CID 118332106) is 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide is Cn1c(CCNC(=O)C(F)(F)F)cc(=O)n1-c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide?
The InChIKey is HLIMLSVHUUUYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-19-11(7-8-18-13(22)14(15,16)17)9-12(21)20(19)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,18,22).
What are the key properties of 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide has a molecular weight of 313.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-methyl-5-oxo-1-phenylpyrazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 118332106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).