1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone

C19H25F3N2O3 — CID 2916717

IUPAC1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C19H25F3N2O3/c1-11-7-12(2)16(13(3)8-11)27-10-15(25)24-18(26,17(4,5)6)9-14(23-24)19(20,21)22/h7-8,26H,9-10H2,1-6H3
InChIKeyOKZVSQSUSOKNHT-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.88
Rot. Bonds3

About 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone

1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone (PubChem CID 2916717) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
PubChem CID2916717
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
SMILESCc1cc(C)c(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C19H25F3N2O3/c1-11-7-12(2)16(13(3)8-11)27-10-15(25)24-18(26,17(4,5)6)9-14(23-24)19(20,21)22/h7-8,26H,9-10H2,1-6H3
InChIKeyOKZVSQSUSOKNHT-UHFFFAOYSA-N
XLogP3.88
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.88
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-(2,4,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone (CID 2916717) is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone is Cc1cc(C)c(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
The InChIKey is OKZVSQSUSOKNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-11-7-12(2)16(13(3)8-11)27-10-15(25)24-18(26,17(4,5)6)9-14(23-24)19(20,21)22/h7-8,26H,9-10H2,1-6H3.
What are the key properties of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone?
1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone has a molecular weight of 386.41 g/mol, XLogP of 3.88, 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-(2,4,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 2916717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).