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

C18H21F3N2O2 — CID 94798233

IUPAC1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)17(25)12-15(14-9-5-2-6-10-14)22-23(17)16(24)11-13-7-3-1-4-8-13/h1,3-4,7-8,14,25H,2,5-6,9-12H2/t17-/m0/s1
InChIKeyAIUJZLGMVOLANN-KRWDZBQOSA-N
MW354.37 g/mol
LogP3.65
Rot. Bonds3

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

1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 94798233) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID94798233
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)17(25)12-15(14-9-5-2-6-10-14)22-23(17)16(24)11-13-7-3-1-4-8-13/h1,3-4,7-8,14,25H,2,5-6,9-12H2/t17-/m0/s1
InChIKeyAIUJZLGMVOLANN-KRWDZBQOSA-N
XLogP3.65
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 781829
1-[(5S)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 778278
1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
(4-chlorophenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2881876
(2-chloro-4-methylphenyl)-[3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2959339
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
CID 1208447
1-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-2-phenylethanone
CID 4742946
1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 1111753
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
[(5S)-3-cyclopropyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2,5-dichlorophenyl)methanone
CID 27520023
1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3147082
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
CID 7343203

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 94798233) is 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1N=C(C2CCCCC2)C[C@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is AIUJZLGMVOLANN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c19-18(20,21)17(25)12-15(14-9-5-2-6-10-14)22-23(17)16(24)11-13-7-3-1-4-8-13/h1,3-4,7-8,14,25H,2,5-6,9-12H2/t17-/m0/s1.
What are the key properties of 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 354.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 94798233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).