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

C15H10BrF3N2O2S — CID 92651944

IUPAC[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H10BrF3N2O2S/c16-10-5-3-9(4-6-10)11-8-14(23,15(17,18)19)21(20-11)13(22)12-2-1-7-24-12/h1-7,23H,8H2/t14-/m0/s1
InChIKeyJNIWSUUEMUDHSY-AWEZNQCLSA-N
MW419.22 g/mol
LogP4.01
Rot. Bonds2

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

[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 92651944) has the molecular formula C15H10BrF3N2O2S and a molecular weight of 419.22 g/mol. Its IUPAC name is [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID92651944
Molecular FormulaC15H10BrF3N2O2S
Molecular Weight419.22 g/mol
Exact Mass417.96
IUPAC Name[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C15H10BrF3N2O2S/c16-10-5-3-9(4-6-10)11-8-14(23,15(17,18)19)21(20-11)13(22)12-2-1-7-24-12/h1-7,23H,8H2/t14-/m0/s1
InChIKeyJNIWSUUEMUDHSY-AWEZNQCLSA-N
XLogP4.01
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 1092676
3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbaldehyde
CID 3951734
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[(5S)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 30051521
[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 30051519
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 1321949
(4-aminophenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7370875
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
(2-chlorophenyl)-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3723843
1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1354969

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone (CID 92651944) is [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JNIWSUUEMUDHSY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H10BrF3N2O2S/c16-10-5-3-9(4-6-10)11-8-14(23,15(17,18)19)21(20-11)13(22)12-2-1-7-24-12/h1-7,23H,8H2/t14-/m0/s1.
What are the key properties of [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone?
[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 419.22 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 92651944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).