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

C13H13F3N2O2 — CID 781829

IUPAC1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,20H,7-8H2,1H3/t12-/m0/s1
InChIKeyLHKMIFMGOVPNMD-LBPRGKRZSA-N
MW286.25 g/mol
LogP2.09
Rot. Bonds2

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

1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 781829) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID781829
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,20H,7-8H2,1H3/t12-/m0/s1
InChIKeyLHKMIFMGOVPNMD-LBPRGKRZSA-N
XLogP2.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 94798233
1-[(5S)-5-(1,1-difluoroethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126340789
(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 1093085
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-pyrazol-1-ylethanone
CID 19582630
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 578749
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-(4-phenylpiperazin-1-ium-1-yl)propan-1-one
CID 7764983
(2-chlorophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2859270
1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 713936
(2-aminophenyl)-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 693938
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1205463

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 781829) is 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is CC1=NN(C(=O)Cc2ccccc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is LHKMIFMGOVPNMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,20H,7-8H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 286.25 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 781829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).