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

C16H19F3N2O3 — CID 631282

IUPAC2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-4-12-8-15(23,16(17,18)19)21(20-12)14(22)9-24-13-6-5-10(2)11(3)7-13/h5-7,23H,4,8-9H2,1-3H3
InChIKeyPRXBBZUVPXZCNE-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.93
Rot. Bonds4

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

2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 631282) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID631282
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O3/c1-4-12-8-15(23,16(17,18)19)21(20-12)14(22)9-24-13-6-5-10(2)11(3)7-13/h5-7,23H,4,8-9H2,1-3H3
InChIKeyPRXBBZUVPXZCNE-UHFFFAOYSA-N
XLogP2.93
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3147030
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 41051669
1-[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 614119
2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1322209
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 4309470
2-(4-chloro-3-methylphenoxy)-1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347712
2-(3,5-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 832113
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126108734
2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126346866
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 2869410
1-[(5S)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-chloro-4-methylphenoxy)ethanone
CID 39347981

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 631282) is 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCC1=NN(C(=O)COc2ccc(C)c(C)c2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is PRXBBZUVPXZCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-4-12-8-15(23,16(17,18)19)21(20-12)14(22)9-24-13-6-5-10(2)11(3)7-13/h5-7,23H,4,8-9H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 344.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 631282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).