(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C16H19F3N2O3 — CID 40618945

IUPAC(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCc1ccc(O[C@@H](C)C(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3/c1-4-12-5-7-13(8-6-12)24-11(3)14(22)21-15(23,16(17,18)19)9-10(2)20-21/h5-8,11,23H,4,9H2,1-3H3/t11-,15+/m0/s1
InChIKeyYZLPVYOOVWGIKX-XHDPSFHLSA-N
MW344.33 g/mol
LogP2.88
Rot. Bonds4

About (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 40618945) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID40618945
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCc1ccc(O[C@@H](C)C(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3/c1-4-12-5-7-13(8-6-12)24-11(3)14(22)21-15(23,16(17,18)19)9-10(2)20-21/h5-8,11,23H,4,9H2,1-3H3/t11-,15+/m0/s1
InChIKeyYZLPVYOOVWGIKX-XHDPSFHLSA-N
XLogP2.88
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 17376295
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 713936
(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 1093085
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
CID 998536
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone
CID 4769683
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126108734
2-(4-tert-butylphenoxy)-1-[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126110818
(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 40641965
1-[4-(2-chloropropanoyl)piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 146086073
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
(2R)-2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
CID 39347181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 40618945) is (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CCc1ccc(O[C@@H](C)C(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is YZLPVYOOVWGIKX-XHDPSFHLSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-4-12-5-7-13(8-6-12)24-11(3)14(22)21-15(23,16(17,18)19)9-10(2)20-21/h5-8,11,23H,4,9H2,1-3H3/t11-,15+/m0/s1.
What are the key properties of (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
(2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 344.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylphenoxy)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 40618945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).