1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone

C18H14BrF3N2O3 — CID 1127177

IUPAC1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrF3N2O3/c19-13-8-6-12(7-9-13)17(26)10-15(18(20,21)22)23-24(17)16(25)11-27-14-4-2-1-3-5-14/h1-9,26H,10-11H2/t17-/m0/s1
InChIKeyHXWZGRZMEMQWMU-KRWDZBQOSA-N
MW443.22 g/mol
LogP3.82
Rot. Bonds4

About 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone

1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (PubChem CID 1127177) has the molecular formula C18H14BrF3N2O3 and a molecular weight of 443.22 g/mol. Its IUPAC name is 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
PubChem CID1127177
Molecular FormulaC18H14BrF3N2O3
Molecular Weight443.22 g/mol
Exact Mass442.01
IUPAC Name1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Br)cc1
InChIInChI=1S/C18H14BrF3N2O3/c19-13-8-6-12(7-9-13)17(26)10-15(18(20,21)22)23-24(17)16(25)11-27-14-4-2-1-3-5-14/h1-9,26H,10-11H2/t17-/m0/s1
InChIKeyHXWZGRZMEMQWMU-KRWDZBQOSA-N
XLogP3.82
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
(4-aminophenyl)-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1041170
1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 7374968
1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
CID 39347281
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611
1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 3113599
ethyl 5-(4-chlorophenyl)-5-hydroxy-1-(2-phenoxyacetyl)-4H-pyrazole-3-carboxylate
CID 2884571
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4009638

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (CID 1127177) is 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(Br)cc1.
What is the InChIKey of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is HXWZGRZMEMQWMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14BrF3N2O3/c19-13-8-6-12(7-9-13)17(26)10-15(18(20,21)22)23-24(17)16(25)11-27-14-4-2-1-3-5-14/h1-9,26H,10-11H2/t17-/m0/s1.
What are the key properties of 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 443.22 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 1127177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).