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

C19H13Cl2F5N2O3 — CID 35260204

IUPAC2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H13Cl2F5N2O3/c20-12-6-7-15(13(21)8-12)31-10-16(29)28-17(30,18(22,23)19(24,25)26)9-14(27-28)11-4-2-1-3-5-11/h1-8,30H,9-10H2/t17-/m0/s1
InChIKeyHENDEURZHJTGTQ-KRWDZBQOSA-N
MW483.22 g/mol
LogP4.89
Rot. Bonds5

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

2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 35260204) has the molecular formula C19H13Cl2F5N2O3 and a molecular weight of 483.22 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID35260204
Molecular FormulaC19H13Cl2F5N2O3
Molecular Weight483.22 g/mol
Exact Mass482.02
IUPAC Name2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H13Cl2F5N2O3/c20-12-6-7-15(13(21)8-12)31-10-16(29)28-17(30,18(22,23)19(24,25)26)9-14(27-28)11-4-2-1-3-5-11/h1-8,30H,9-10H2/t17-/m0/s1
InChIKeyHENDEURZHJTGTQ-KRWDZBQOSA-N
XLogP4.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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
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
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-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
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1337472
1-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 1322193
tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
CID 126339975
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-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 41051669

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone (CID 35260204) is 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone is O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is HENDEURZHJTGTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13Cl2F5N2O3/c20-12-6-7-15(13(21)8-12)31-10-16(29)28-17(30,18(22,23)19(24,25)26)9-14(27-28)11-4-2-1-3-5-11/h1-8,30H,9-10H2/t17-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 483.22 g/mol, XLogP of 4.89, 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-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 35260204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).