2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C17H21F3N2O2S — CID 126364812

IUPAC2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCCC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O2S/c1-2-3-9-14-10-16(24,17(18,19)20)22(21-14)15(23)12-25-11-13-7-5-4-6-8-13/h4-8,24H,2-3,9-12H2,1H3/t16-/m0/s1
InChIKeyNNNAZEJKJGBLAR-INIZCTEOSA-N
MW374.43 g/mol
LogP3.95
Rot. Bonds7

About 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 126364812) has the molecular formula C17H21F3N2O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID126364812
Molecular FormulaC17H21F3N2O2S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Name2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCCC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O2S/c1-2-3-9-14-10-16(24,17(18,19)20)22(21-14)15(23)12-25-11-13-7-5-4-6-8-13/h4-8,24H,2-3,9-12H2,1H3/t16-/m0/s1
InChIKeyNNNAZEJKJGBLAR-INIZCTEOSA-N
XLogP3.95
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3123679
2-[(2-chlorophenyl)methylsulfanyl]-1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 92651091
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 7122778
furan-2-yl-[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40502190
furan-2-yl-[3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3142710
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 7392888
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 39388505
(2-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7182302
[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 40563540
(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7409673
tert-butyl (5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 41165217

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 126364812) is 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCCCC1=NN(C(=O)CSCc2ccccc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is NNNAZEJKJGBLAR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21F3N2O2S/c1-2-3-9-14-10-16(24,17(18,19)20)22(21-14)15(23)12-25-11-13-7-5-4-6-8-13/h4-8,24H,2-3,9-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 374.43 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 126364812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).