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

C19H15Cl2F3N2O4 — CID 39347494

IUPAC2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H15Cl2F3N2O4/c1-29-13-5-2-11(3-6-13)15-9-18(28,19(22,23)24)26(25-15)17(27)10-30-16-7-4-12(20)8-14(16)21/h2-8,28H,9-10H2,1H3/t18-/m0/s1
InChIKeySTHSQEWYFJTNNM-SFHVURJKSA-N
MW463.24 g/mol
LogP4.27
Rot. Bonds5

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

2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 39347494) has the molecular formula C19H15Cl2F3N2O4 and a molecular weight of 463.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID39347494
Molecular FormulaC19H15Cl2F3N2O4
Molecular Weight463.24 g/mol
Exact Mass462.04
IUPAC Name2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H15Cl2F3N2O4/c1-29-13-5-2-11(3-6-13)15-9-18(28,19(22,23)24)26(25-15)17(27)10-30-16-7-4-12(20)8-14(16)21/h2-8,28H,9-10H2,1H3/t18-/m0/s1
InChIKeySTHSQEWYFJTNNM-SFHVURJKSA-N
XLogP4.27
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[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-(4-chloro-3-methylphenoxy)-1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347712
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1337472
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-[(5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazol-1-yl]ethanone
CID 35260204
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-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3147082
1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
CID 39347514
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 39347494) is 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is STHSQEWYFJTNNM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O4/c1-29-13-5-2-11(3-6-13)15-9-18(28,19(22,23)24)26(25-15)17(27)10-30-16-7-4-12(20)8-14(16)21/h2-8,28H,9-10H2,1H3/t18-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 463.24 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 39347494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).