1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

C17H14F3N3O2 — CID 778278

IUPAC1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1N=C(c2ccncc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)16(25)11-14(13-6-8-21-9-7-13)22-23(16)15(24)10-12-4-2-1-3-5-12/h1-9,25H,10-11H2/t16-/m0/s1
InChIKeyLIXCGTOGASQPEM-INIZCTEOSA-N
MW349.31 g/mol
LogP2.51
Rot. Bonds3

About 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 778278) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID778278
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1N=C(c2ccncc2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H14F3N3O2/c18-17(19,20)16(25)11-14(13-6-8-21-9-7-13)22-23(16)15(24)10-12-4-2-1-3-5-12/h1-9,25H,10-11H2/t16-/m0/s1
InChIKeyLIXCGTOGASQPEM-INIZCTEOSA-N
XLogP2.51
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 781829
[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 1092676
[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 3157637
1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3147082
1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 778276
(2-hydroxyphenyl)-[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 6615387
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 94798233
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849273
1-[(5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849274
(2R)-2-hydroxy-1-[(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389859
(2R)-2-hydroxy-1-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 7389861

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 778278) is 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1N=C(c2ccncc2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is LIXCGTOGASQPEM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-17(19,20)16(25)11-14(13-6-8-21-9-7-13)22-23(16)15(24)10-12-4-2-1-3-5-12/h1-9,25H,10-11H2/t16-/m0/s1.
What are the key properties of 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 349.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 778278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).