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

C20H18ClF3N2O3 — CID 15993153

IUPAC1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O3/c1-12-7-13(2)9-16(8-12)29-11-18(27)26-19(28,20(22,23)24)10-17(25-26)14-3-5-15(21)6-4-14/h3-9,28H,10-11H2,1-2H3
InChIKeyKEDSXGLPKWXBSX-UHFFFAOYSA-N
MW426.82 g/mol
LogP4.22
Rot. Bonds4

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

1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone (PubChem CID 15993153) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone
PubChem CID15993153
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone
SMILESCc1cc(C)cc(OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O3/c1-12-7-13(2)9-16(8-12)29-11-18(27)26-19(28,20(22,23)24)10-17(25-26)14-3-5-15(21)6-4-14/h3-9,28H,10-11H2,1-2H3
InChIKeyKEDSXGLPKWXBSX-UHFFFAOYSA-N
XLogP4.22
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone (CID 15993153) is 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone is Cc1cc(C)cc(OCC(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone?
The InChIKey is KEDSXGLPKWXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c1-12-7-13(2)9-16(8-12)29-11-18(27)26-19(28,20(22,23)24)10-17(25-26)14-3-5-15(21)6-4-14/h3-9,28H,10-11H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone?
1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone has a molecular weight of 426.82 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 15993153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).