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

C12H10BrF3N2O2 — CID 1354969

IUPAC1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H10BrF3N2O2/c1-7(19)18-11(20,12(14,15)16)6-10(17-18)8-3-2-4-9(13)5-8/h2-5,20H,6H2,1H3/t11-/m1/s1
InChIKeyGDUYVVHTHBFVGI-LLVKDONJSA-N
MW351.12 g/mol
LogP2.66
Rot. Bonds1

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

1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 1354969) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID1354969
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C12H10BrF3N2O2/c1-7(19)18-11(20,12(14,15)16)6-10(17-18)8-3-2-4-9(13)5-8/h2-5,20H,6H2,1H3/t11-/m1/s1
InChIKeyGDUYVVHTHBFVGI-LLVKDONJSA-N
XLogP2.66
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
1-[(5S)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-chloro-4-methylphenoxy)ethanone
CID 39347981
1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 46741988
(3-bromophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1097285
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147101
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3878967
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096
[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
CID 92651944
tert-butyl 2-[(5R)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoacetate
CID 39347799
[4-(dimethylamino)phenyl]-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1159586
(4-hydroxyphenyl)-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 46741871

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 1354969) is 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is GDUYVVHTHBFVGI-LLVKDONJSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c1-7(19)18-11(20,12(14,15)16)6-10(17-18)8-3-2-4-9(13)5-8/h2-5,20H,6H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 351.12 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 1354969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).