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

C18H23F3N2O3 — CID 3147068

IUPAC1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1
InChIInChI=1S/C18H23F3N2O3/c1-11-6-12(2)8-13(7-11)26-10-15(24)23-17(25,16(3,4)5)9-14(22-23)18(19,20)21/h6-8,25H,9-10H2,1-5H3
InChIKeyOUPSMYKYXZIEPS-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.57
Rot. Bonds3

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

1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone (PubChem CID 3147068) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone
PubChem CID3147068
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1
InChIInChI=1S/C18H23F3N2O3/c1-11-6-12(2)8-13(7-11)26-10-15(24)23-17(25,16(3,4)5)9-14(22-23)18(19,20)21/h6-8,25H,9-10H2,1-5H3
InChIKeyOUPSMYKYXZIEPS-UHFFFAOYSA-N
XLogP3.57
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.57
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-(3,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone (CID 3147068) is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone is Cc1cc(C)cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c1.
What is the InChIKey of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone?
The InChIKey is OUPSMYKYXZIEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-11-6-12(2)8-13(7-11)26-10-15(24)23-17(25,16(3,4)5)9-14(22-23)18(19,20)21/h6-8,25H,9-10H2,1-5H3.
What are the key properties of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone?
1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone has a molecular weight of 372.39 g/mol, XLogP of 3.57, 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-(3,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 3147068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).