2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone

C25H33F3N2O3 — CID 159644300

IUPAC2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Cc1cc(C(C)(C)C)nn1CC1CCC1
InChIInChI=1S/C25H33F3N2O3/c1-23(2,3)22-13-18(30(29-22)14-16-7-6-8-16)12-20(31)19-11-17(25(26,27)28)9-10-21(19)33-15-24(4,5)32/h9-11,13,16,32H,6-8,12,14-15H2,1-5H3
InChIKeyZXMZCLQKVHJDOS-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.57
Rot. Bonds8

About 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone

2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 159644300) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID159644300
Molecular FormulaC25H33F3N2O3
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Cc1cc(C(C)(C)C)nn1CC1CCC1
InChIInChI=1S/C25H33F3N2O3/c1-23(2,3)22-13-18(30(29-22)14-16-7-6-8-16)12-20(31)19-11-17(25(26,27)28)9-10-21(19)33-15-24(4,5)32/h9-11,13,16,32H,6-8,12,14-15H2,1-5H3
InChIKeyZXMZCLQKVHJDOS-UHFFFAOYSA-N
XLogP5.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate
CID 162657935
1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162645584
1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162654055
N-[5-tert-butyl-2-(cyclobutylmethyl)pyrazol-3-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 121305499
N-[5-tert-butyl-1-(cyclobutylmethyl)pyrazol-3-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 140791290
Ethane;1-[4-(1-hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one
CID 165116446
1-[4-(1-Hydroxy-2-methylpropan-2-yl)oxy-3-methylphenyl]-3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propan-1-one
CID 165116447
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567034
[(3R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 25379281
[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 25379290
{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(5-fluoro-2-methoxyphenyl)methanone
CID 45213243
2-(1,3-Diethylpyrazol-5-yl)-1-(2-fluoro-6-methoxyphenyl)ethanone
CID 80459187

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone (CID 159644300) is 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone is CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Cc1cc(C(C)(C)C)nn1CC1CCC1.
What is the InChIKey of 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZXMZCLQKVHJDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-23(2,3)22-13-18(30(29-22)14-16-7-6-8-16)12-20(31)19-11-17(25(26,27)28)9-10-21(19)33-15-24(4,5)32/h9-11,13,16,32H,6-8,12,14-15H2,1-5H3.
What are the key properties of 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 466.54 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159644300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).