1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

C16H19F3N2O2 — CID 780852

IUPAC1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)C(C)C)cc1
InChIInChI=1S/C16H19F3N2O2/c1-4-11-5-7-12(8-6-11)15(23)9-13(16(17,18)19)20-21(15)14(22)10(2)3/h5-8,10,23H,4,9H2,1-3H3/t15-/m0/s1
InChIKeyUHLFQZDEKTZVRR-HNNXBMFYSA-N
MW328.33 g/mol
LogP3.20
Rot. Bonds3

About 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 780852) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID780852
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)C(C)C)cc1
InChIInChI=1S/C16H19F3N2O2/c1-4-11-5-7-12(8-6-11)15(23)9-13(16(17,18)19)20-21(15)14(22)10(2)3/h5-8,10,23H,4,9H2,1-3H3/t15-/m0/s1
InChIKeyUHLFQZDEKTZVRR-HNNXBMFYSA-N
XLogP3.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-phenylethanone
CID 2857573
3-(5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-3-oxopropanenitrile
CID 2987162
1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 3113636
1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]propan-1-one
CID 4651837
1-[5-hydroxy-3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-4H-pyrazol-1-yl]-2-phenylethanone
CID 145961536
2-cyclohexyl-1-[5-hydroxy-5-(2-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 145963479
1-(3-Ethyl-5-hydroxy-5-phenyl(2-pyrazolinyl))-2-phenylethan-1-one
CID 3105125
1-(5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-pyrazol-1-yl)-3-phenyl-propan-1-one
CID 570461
2-Pyrazolin-5-ol, 5-(4-ethylphenyl)-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 576903
2-Pyrazolin-5-ol, 5-(4-ethylphenyl)-3-trifluoromethyl-1-(4-methylbenzoyl)-
CID 576904
3-butyl-1-[(4-methylphenyl)acetyl]-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 3123726
[5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methylphenyl)methanone
CID 3150886

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 780852) is 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CCc1ccc([C@@]2(O)CC(C(F)(F)F)=NN2C(=O)C(C)C)cc1.
What is the InChIKey of 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is UHLFQZDEKTZVRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-4-11-5-7-12(8-6-11)15(23)9-13(16(17,18)19)20-21(15)14(22)10(2)3/h5-8,10,23H,4,9H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 328.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-(4-ethylphenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 780852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).