tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate

C16H16BrF3N2O4 — CID 39347799

IUPACtert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O4/c1-14(2,3)26-13(24)12(23)22-15(25,16(18,19)20)8-11(21-22)9-4-6-10(17)7-5-9/h4-7,25H,8H2,1-3H3/t15-/m1/s1
InChIKeyYEYKXKBWCGYXBM-OAHLLOKOSA-N
MW437.21 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate

tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate (PubChem CID 39347799) has the molecular formula C16H16BrF3N2O4 and a molecular weight of 437.21 g/mol. Its IUPAC name is tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
PubChem CID39347799
Molecular FormulaC16H16BrF3N2O4
Molecular Weight437.21 g/mol
Exact Mass436.02
IUPAC Nametert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C16H16BrF3N2O4/c1-14(2,3)26-13(24)12(23)22-15(25,16(18,19)20)8-11(21-22)9-4-6-10(17)7-5-9/h4-7,25H,8H2,1-3H3/t15-/m1/s1
InChIKeyYEYKXKBWCGYXBM-OAHLLOKOSA-N
XLogP2.98
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 40634681
tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3275946
ethyl 2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 3147075
[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
CID 92651944
3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 3951734
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 1321949
1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1354969
tert-butyl (5S)-5-hydroxy-5-(1,1,2,2,2-pentafluoroethyl)-3-phenyl-4H-pyrazole-1-carboxylate
CID 126339975
cyclopropyl-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 817259
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215
(3-bromophenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2869190
(3-bromophenyl)-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1366568

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate (CID 39347799) is tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate is CC(C)(C)OC(=O)C(=O)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
The InChIKey is YEYKXKBWCGYXBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16BrF3N2O4/c1-14(2,3)26-13(24)12(23)22-15(25,16(18,19)20)8-11(21-22)9-4-6-10(17)7-5-9/h4-7,25H,8H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate?
tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate has a molecular weight of 437.21 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate is sourced from PubChem (CID 39347799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).