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

C19H16BrF3N2O3 — CID 1321949

IUPAC1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H16BrF3N2O3/c1-12-4-2-3-5-16(12)28-11-17(26)25-18(27,19(21,22)23)10-15(24-25)13-6-8-14(20)9-7-13/h2-9,27H,10-11H2,1H3/t18-/m0/s1
InChIKeyXGGUKFICNCNGCJ-SFHVURJKSA-N
MW457.25 g/mol
LogP4.02
Rot. Bonds4

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

1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 1321949) has the molecular formula C19H16BrF3N2O3 and a molecular weight of 457.25 g/mol. Its IUPAC name is 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID1321949
Molecular FormulaC19H16BrF3N2O3
Molecular Weight457.25 g/mol
Exact Mass456.03
IUPAC Name1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C19H16BrF3N2O3/c1-12-4-2-3-5-16(12)28-11-17(26)25-18(27,19(21,22)23)10-15(24-25)13-6-8-14(20)9-7-13/h2-9,27H,10-11H2,1H3/t18-/m0/s1
InChIKeyXGGUKFICNCNGCJ-SFHVURJKSA-N
XLogP4.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
1-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 1322193
1-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 46741922
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1166345
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347629
1-[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 46741935
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 41051669
1-[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 46741988
1-[(5S)-3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-chloro-4-methylphenoxy)ethanone
CID 39347981
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126108734
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (CID 1321949) is 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is XGGUKFICNCNGCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16BrF3N2O3/c1-12-4-2-3-5-16(12)28-11-17(26)25-18(27,19(21,22)23)10-15(24-25)13-6-8-14(20)9-7-13/h2-9,27H,10-11H2,1H3/t18-/m0/s1.
What are the key properties of 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 457.25 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 1321949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).