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

C13H14F3N3O2 — CID 778276

IUPAC1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2ccncc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-8(2)11(20)19-12(21,13(14,15)16)7-10(18-19)9-3-5-17-6-4-9/h3-6,8,21H,7H2,1-2H3/t12-/m1/s1
InChIKeyDRBZKDDMHPEBMK-GFCCVEGCSA-N
MW301.27 g/mol
LogP1.92
Rot. Bonds2

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

1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 778276) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID778276
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2ccncc2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-8(2)11(20)19-12(21,13(14,15)16)7-10(18-19)9-3-5-17-6-4-9/h3-6,8,21H,7H2,1-2H3/t12-/m1/s1
InChIKeyDRBZKDDMHPEBMK-GFCCVEGCSA-N
XLogP1.92
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278
(2-hydroxyphenyl)-[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 6615387
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 713936
(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
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 15999215
1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3147082
tert-butyl 3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 3275946
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7290096

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 778276) is 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1N=C(c2ccncc2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is DRBZKDDMHPEBMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-8(2)11(20)19-12(21,13(14,15)16)7-10(18-19)9-3-5-17-6-4-9/h3-6,8,21H,7H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 301.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 778276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).