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

C18H12BrCl2F3N2O3 — CID 46741988

IUPAC1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C18H12BrCl2F3N2O3/c19-11-3-1-2-10(6-11)14-8-17(28,18(22,23)24)26(25-14)16(27)9-29-15-5-4-12(20)7-13(15)21/h1-7,28H,8-9H2
InChIKeyXELZEPCONMERRG-UHFFFAOYSA-N
MW512.11 g/mol
LogP5.02
Rot. Bonds4

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

1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 46741988) has the molecular formula C18H12BrCl2F3N2O3 and a molecular weight of 512.11 g/mol. Its IUPAC name is 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID46741988
Molecular FormulaC18H12BrCl2F3N2O3
Molecular Weight512.11 g/mol
Exact Mass509.94
IUPAC Name1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F
InChIInChI=1S/C18H12BrCl2F3N2O3/c19-11-3-1-2-10(6-11)14-8-17(28,18(22,23)24)26(25-14)16(27)9-29-15-5-4-12(20)7-13(15)21/h1-7,28H,8-9H2
InChIKeyXELZEPCONMERRG-UHFFFAOYSA-N
XLogP5.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.11
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 46741965
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347629
1-[(5S)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-chloro-4-methylphenoxy)ethanone
CID 39347981
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-[(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
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1337472
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 1321949
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
2-(4-chloro-3-methylphenoxy)-1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347712
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 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 46741988) is 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is XELZEPCONMERRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl2F3N2O3/c19-11-3-1-2-10(6-11)14-8-17(28,18(22,23)24)26(25-14)16(27)9-29-15-5-4-12(20)7-13(15)21/h1-7,28H,8-9H2.
What are the key properties of 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 512.11 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 46741988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).