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

C20H19F3N2O4 — CID 3147082

IUPAC1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(c3ccc(OC)cc3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4/c1-28-15-7-3-13(4-8-15)11-18(26)25-19(27,20(21,22)23)12-17(24-25)14-5-9-16(29-2)10-6-14/h3-10,27H,11-12H2,1-2H3
InChIKeyNKEHKCMAQZSBAX-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.13
Rot. Bonds5

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

1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 3147082) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID3147082
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2N=C(c3ccc(OC)cc3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N2O4/c1-28-15-7-3-13(4-8-15)11-18(26)25-19(27,20(21,22)23)12-17(24-25)14-5-9-16(29-2)10-6-14/h3-10,27H,11-12H2,1-2H3
InChIKeyNKEHKCMAQZSBAX-UHFFFAOYSA-N
XLogP3.13
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1282253
cyclopropyl-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 817259
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278
1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
CID 39347514
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347494
[4-(dimethylamino)phenyl]-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147080
[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 40560798
2-(4-tert-butylphenoxy)-1-[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126110818
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126108734
1-[(5R)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1322147
1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2916844
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3878967

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone (CID 3147082) is 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2N=C(c3ccc(OC)cc3)CC2(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is NKEHKCMAQZSBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-28-15-7-3-13(4-8-15)11-18(26)25-19(27,20(21,22)23)12-17(24-25)14-5-9-16(29-2)10-6-14/h3-10,27H,11-12H2,1-2H3.
What are the key properties of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 408.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 3147082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).