1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone

C15H15F3N2O — CID 10040200

IUPAC1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)n1cc(C(=O)C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C15H15F3N2O/c1-14(2,3)20-9-11(13(21)15(16,17)18)12(19-20)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeySODGGVNMVQKLIE-UHFFFAOYSA-N
MW296.29 g/mol
LogP4.05
Rot. Bonds2

About 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone

1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 10040200) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID10040200
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCC(C)(C)n1cc(C(=O)C(F)(F)F)c(-c2ccccc2)n1
InChIInChI=1S/C15H15F3N2O/c1-14(2,3)20-9-11(13(21)15(16,17)18)12(19-20)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeySODGGVNMVQKLIE-UHFFFAOYSA-N
XLogP4.05
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
CID 39095963
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
CID 39096056
N-(1-tert-butyl-3-phenylpyrazol-4-yl)-4-methylbenzamide
CID 22138421
1-tert-butyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 39095972
1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
1-tert-butyl-3-(2,6-difluorophenyl)pyrazole-4-carboxylic acid
CID 43324405
[(1-tert-butyl-4-phenylpyrazol-3-yl)-fluoro-phosphanylmethyl]phosphane
CID 170149774
1-tert-butyl-3-(2,5-difluorophenyl)pyrazole-4-carboxylic acid
CID 43141357
1-(2-amino-4-phenylpyrimidin-5-yl)-2,2,2-trifluoroethanone
CID 15851436
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
N-(4-tert-butylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7914296
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119221206

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone (CID 10040200) is 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone is CC(C)(C)n1cc(C(=O)C(F)(F)F)c(-c2ccccc2)n1.
What is the InChIKey of 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is SODGGVNMVQKLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-14(2,3)20-9-11(13(21)15(16,17)18)12(19-20)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 296.29 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 10040200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).