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

C17H20ClF3N2O3 — CID 15992543

IUPAC1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C17H20ClF3N2O3/c1-10-7-11(5-6-12(10)18)26-9-14(24)23-16(25,15(2,3)4)8-13(22-23)17(19,20)21/h5-7,25H,8-9H2,1-4H3
InChIKeyGTSGDRKGSNDDHY-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.91
Rot. Bonds3

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

1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone (PubChem CID 15992543) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone
PubChem CID15992543
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Name1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone
SMILESCc1cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C17H20ClF3N2O3/c1-10-7-11(5-6-12(10)18)26-9-14(24)23-16(25,15(2,3)4)8-13(22-23)17(19,20)21/h5-7,25H,8-9H2,1-4H3
InChIKeyGTSGDRKGSNDDHY-UHFFFAOYSA-N
XLogP3.91
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.91
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-(4-chloro-3-methylphenoxy)ethanone?
The IUPAC name of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone (CID 15992543) is 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone.
What is the SMILES notation for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The canonical SMILES for 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone is Cc1cc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)ccc1Cl.
What is the InChIKey of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
The InChIKey is GTSGDRKGSNDDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c1-10-7-11(5-6-12(10)18)26-9-14(24)23-16(25,15(2,3)4)8-13(22-23)17(19,20)21/h5-7,25H,8-9H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone?
1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone has a molecular weight of 392.81 g/mol, XLogP of 3.91, 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-(4-chloro-3-methylphenoxy)ethanone is sourced from PubChem (CID 15992543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).