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

C16H11F4N3O2 — CID 1036911

IUPAC[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(F)cc1
InChIInChI=1S/C16H11F4N3O2/c17-11-6-4-10(5-7-11)15(25)9-13(16(18,19)20)22-23(15)14(24)12-3-1-2-8-21-12/h1-8,25H,9H2/t15-/m0/s1
InChIKeyITKGHWFJHVXKSI-HNNXBMFYSA-N
MW353.28 g/mol
LogP2.83
Rot. Bonds2

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

[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone (PubChem CID 1036911) has the molecular formula C16H11F4N3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
PubChem CID1036911
Molecular FormulaC16H11F4N3O2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Name[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(F)cc1
InChIInChI=1S/C16H11F4N3O2/c17-11-6-4-10(5-7-11)15(25)9-13(16(18,19)20)22-23(15)14(24)12-3-1-2-8-21-12/h1-8,25H,9H2/t15-/m0/s1
InChIKeyITKGHWFJHVXKSI-HNNXBMFYSA-N
XLogP2.83
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4009638
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 1037019
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7070767
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611
[(5R)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 692515
(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone
CID 3793306
(4-aminophenyl)-[(5R)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1083583
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1205463
(4-aminophenyl)-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1041170
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1127177

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone (CID 1036911) is [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1N=C(C(F)(F)F)C[C@]1(O)c1ccc(F)cc1.
What is the InChIKey of [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone?
The InChIKey is ITKGHWFJHVXKSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11F4N3O2/c17-11-6-4-10(5-7-11)15(25)9-13(16(18,19)20)22-23(15)14(24)12-3-1-2-8-21-12/h1-8,25H,9H2/t15-/m0/s1.
What are the key properties of [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone?
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone has a molecular weight of 353.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 1036911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).