1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone

C17H21F3N2O3 — CID 3147067

IUPAC1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C(C(F)(F)F)CC1(O)C(C)(C)C
InChIInChI=1S/C17H21F3N2O3/c1-11-7-5-6-8-12(11)25-10-14(23)22-16(24,15(2,3)4)9-13(21-22)17(18,19)20/h5-8,24H,9-10H2,1-4H3
InChIKeyWUGBQWTVAFCIEG-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.26
Rot. Bonds3

About 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone

1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 3147067) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID3147067
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C(C(F)(F)F)CC1(O)C(C)(C)C
InChIInChI=1S/C17H21F3N2O3/c1-11-7-5-6-8-12(11)25-10-14(23)22-16(24,15(2,3)4)9-13(21-22)17(18,19)20/h5-8,24H,9-10H2,1-4H3
InChIKeyWUGBQWTVAFCIEG-UHFFFAOYSA-N
XLogP3.26
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (CID 3147067) is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1N=C(C(F)(F)F)CC1(O)C(C)(C)C.
What is the InChIKey of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is WUGBQWTVAFCIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11-7-5-6-8-12(11)25-10-14(23)22-16(24,15(2,3)4)9-13(21-22)17(18,19)20/h5-8,24H,9-10H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 358.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 3147067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).