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

C21H21F3N2O4 — CID 1322209

IUPAC2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCOc1cccc(C2=NN(C(=O)COc3ccc(C)c(C)c3)[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H21F3N2O4/c1-13-7-8-17(9-14(13)2)30-12-19(27)26-20(28,21(22,23)24)11-18(25-26)15-5-4-6-16(10-15)29-3/h4-10,28H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyDKLZLDOAOGQQRK-FQEVSTJZSA-N
MW422.40 g/mol
LogP3.58
Rot. Bonds5

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

2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 1322209) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID1322209
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCOc1cccc(C2=NN(C(=O)COc3ccc(C)c(C)c3)[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C21H21F3N2O4/c1-13-7-8-17(9-14(13)2)30-12-19(27)26-20(28,21(22,23)24)11-18(25-26)15-5-4-6-16(10-15)29-3/h4-10,28H,11-12H2,1-3H3/t20-/m0/s1
InChIKeyDKLZLDOAOGQQRK-FQEVSTJZSA-N
XLogP3.58
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 41051669
2-(2,4-dichlorophenoxy)-1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 46741965
1-[(5S)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-chloro-4-methylphenoxy)ethanone
CID 39347981
2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 631282
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3878967
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147101
2-(4-chloro-3-methylphenoxy)-1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347712
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2916844
1-[(5R)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1322147
[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 39347847

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 1322209) is 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is COc1cccc(C2=NN(C(=O)COc3ccc(C)c(C)c3)[C@@](O)(C(F)(F)F)C2)c1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is DKLZLDOAOGQQRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-13-7-8-17(9-14(13)2)30-12-19(27)26-20(28,21(22,23)24)11-18(25-26)15-5-4-6-16(10-15)29-3/h4-10,28H,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 422.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 1322209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).