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

C15H15Cl2F3N2O3 — CID 1337472

IUPAC2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCC1=NN(C(=O)COc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H15Cl2F3N2O3/c1-2-3-10-7-14(24,15(18,19)20)22(21-10)13(23)8-25-12-5-4-9(16)6-11(12)17/h4-6,24H,2-3,7-8H2,1H3/t14-/m0/s1
InChIKeyAEWAQUCHOAYMEG-AWEZNQCLSA-N
MW399.20 g/mol
LogP4.01
Rot. Bonds5

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

2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 1337472) has the molecular formula C15H15Cl2F3N2O3 and a molecular weight of 399.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID1337472
Molecular FormulaC15H15Cl2F3N2O3
Molecular Weight399.20 g/mol
Exact Mass398.04
IUPAC Name2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCC1=NN(C(=O)COc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H15Cl2F3N2O3/c1-2-3-10-7-14(24,15(18,19)20)22(21-10)13(23)8-25-12-5-4-9(16)6-11(12)17/h4-6,24H,2-3,7-8H2,1H3/t14-/m0/s1
InChIKeyAEWAQUCHOAYMEG-AWEZNQCLSA-N
XLogP4.01
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 46741935
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347629
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347494
2-(2,4-dichlorophenoxy)-1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 46741965
1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 46741988
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 35260204
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
(3,4-dimethoxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1079188
2-(2,4-dichlorophenoxy)-1-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 45146536
(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 39347181
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 1337472) is 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCCC1=NN(C(=O)COc2ccc(Cl)cc2Cl)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is AEWAQUCHOAYMEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H15Cl2F3N2O3/c1-2-3-10-7-14(24,15(18,19)20)22(21-10)13(23)8-25-12-5-4-9(16)6-11(12)17/h4-6,24H,2-3,7-8H2,1H3/t14-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 399.20 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 1337472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).