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

C17H20F4N2O3 — CID 126346866

IUPAC2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(C)CCC1=NN(C(=O)COc2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H20F4N2O3/c1-11(2)3-6-13-9-16(25,17(19,20)21)23(22-13)15(24)10-26-14-7-4-12(18)5-8-14/h4-5,7-8,11,25H,3,6,9-10H2,1-2H3/t16-/m0/s1
InChIKeyAQBTXZPXUPZVGU-INIZCTEOSA-N
MW376.35 g/mol
LogP3.48
Rot. Bonds6

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

2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 126346866) has the molecular formula C17H20F4N2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID126346866
Molecular FormulaC17H20F4N2O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC Name2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(C)CCC1=NN(C(=O)COc2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H20F4N2O3/c1-11(2)3-6-13-9-16(25,17(19,20)21)23(22-13)15(24)10-26-14-7-4-12(18)5-8-14/h4-5,7-8,11,25H,3,6,9-10H2,1-2H3/t16-/m0/s1
InChIKeyAQBTXZPXUPZVGU-INIZCTEOSA-N
XLogP3.48
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 7479260
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866
4-[2-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 1093091
4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 1093090
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 126070055
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1166345
2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 631282
1-[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenoxy)ethanone
CID 1298651
2-(3,5-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3147030
(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 39347108
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 126346866) is 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC(C)CCC1=NN(C(=O)COc2ccc(F)cc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is AQBTXZPXUPZVGU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20F4N2O3/c1-11(2)3-6-13-9-16(25,17(19,20)21)23(22-13)15(24)10-26-14-7-4-12(18)5-8-14/h4-5,7-8,11,25H,3,6,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 376.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 126346866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).