2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone

C20H16BrF3N2O3 — CID 122599615

IUPAC2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCCc1ccn(-c2ccc(Br)cc2C(O)C(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H16BrF3N2O3/c1-2-14-9-10-26(25-14)17-8-5-13(21)11-16(17)19(28)18(27)12-3-6-15(7-4-12)29-20(22,23)24/h3-11,19,28H,2H2,1H3
InChIKeyQHVCKCIKXMYEAH-UHFFFAOYSA-N
MW469.26 g/mol
LogP5.01
Rot. Bonds6

About 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone

2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 122599615) has the molecular formula C20H16BrF3N2O3 and a molecular weight of 469.26 g/mol. Its IUPAC name is 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID122599615
Molecular FormulaC20H16BrF3N2O3
Molecular Weight469.26 g/mol
Exact Mass468.03
IUPAC Name2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCCc1ccn(-c2ccc(Br)cc2C(O)C(=O)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H16BrF3N2O3/c1-2-14-9-10-26(25-14)17-8-5-13(21)11-16(17)19(28)18(27)12-3-6-15(7-4-12)29-20(22,23)24/h3-11,19,28H,2H2,1H3
InChIKeyQHVCKCIKXMYEAH-UHFFFAOYSA-N
XLogP5.01
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.26
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]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

(2S)-2-(4-bromopyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 125483302
ethyl 1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazole-3-carboxylate
CID 90462851
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
5-[5-bromo-2-(3-methoxypyrazol-1-yl)phenyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole;[1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]methanol;methane
CID 161445601
(6-bromonaphthalen-2-yl) 4-(trifluoromethoxy)benzoate
CID 3327214
ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63950828
5-bromo-1-(2-ethylbutyl)indole;[4-(trifluoromethoxy)phenyl]boronic acid
CID 160540355
(5-bromo-2-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanol
CID 79721941
ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970522
[2-(3-bromophenyl)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2461783
N-(4-bromo-2-diethoxyphosphanylphenyl)-4-(trifluoromethoxy)benzamide
CID 71174212

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone (CID 122599615) is 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone is CCc1ccn(-c2ccc(Br)cc2C(O)C(=O)c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is QHVCKCIKXMYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N2O3/c1-2-14-9-10-26(25-14)17-8-5-13(21)11-16(17)19(28)18(27)12-3-6-15(7-4-12)29-20(22,23)24/h3-11,19,28H,2H2,1H3.
What are the key properties of 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone?
2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 469.26 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(3-ethylpyrazol-1-yl)phenyl]-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 122599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).