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

C13H14F3N3O2 — CID 768861

IUPAC[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)C1=NN(C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c1-8(2)10-6-12(21,13(14,15)16)19(18-10)11(20)9-4-3-5-17-7-9/h3-5,7-8,21H,6H2,1-2H3/t12-/m0/s1
InChIKeyXWDIWEQVVZMEPJ-LBPRGKRZSA-N
MW301.27 g/mol
LogP2.19
Rot. Bonds2

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

[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 768861) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
PubChem CID768861
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
SMILESCC(C)C1=NN(C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H14F3N3O2/c1-8(2)10-6-12(21,13(14,15)16)19(18-10)11(20)9-4-3-5-17-7-9/h3-5,7-8,21H,6H2,1-2H3/t12-/m0/s1
InChIKeyXWDIWEQVVZMEPJ-LBPRGKRZSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 819312
[5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 3147342
5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888092
[(5R)-5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 1369065
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
[(5R)-5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 692515
(5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl)-pyridin-3-ylmethanone
CID 571594
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-pyridin-3-ylmethanone
CID 2845042
[(5S)-3-[(2R)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057431
[(5R)-3-[(2S)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057434
[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 3157637

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone (CID 768861) is [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is CC(C)C1=NN(C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is XWDIWEQVVZMEPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-8(2)10-6-12(21,13(14,15)16)19(18-10)11(20)9-4-3-5-17-7-9/h3-5,7-8,21H,6H2,1-2H3/t12-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone?
[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 301.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 768861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).