2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C24H22F6N4O2S2 — CID 118542068

IUPAC2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F.CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F
InChIInChI=1S/2C12H11F3N2OS/c2*1-17-11(18)6-9(16-17)7-3-4-10(19-2)8(5-7)12(13,14)15/h2*3-6,16H,1-2H3
InChIKeyNVMUTKYAXGPBBM-UHFFFAOYSA-N
MW576.59 g/mol
LogP6.24
Rot. Bonds4

About 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 118542068) has the molecular formula C24H22F6N4O2S2 and a molecular weight of 576.59 g/mol. Its IUPAC name is 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID118542068
Molecular FormulaC24H22F6N4O2S2
Molecular Weight576.59 g/mol
Exact Mass576.11
IUPAC Name2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F.CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F
InChIInChI=1S/2C12H11F3N2OS/c2*1-17-11(18)6-9(16-17)7-3-4-10(19-2)8(5-7)12(13,14)15/h2*3-6,16H,1-2H3
InChIKeyNVMUTKYAXGPBBM-UHFFFAOYSA-N
XLogP6.24
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118537998
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538178
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118538254
CID 118542015
CID 118542015
CID 118542074
CID 118542074
5-(3,5-dimethyl-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538087
2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 118538268
2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 118538606
2-methyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 118541952
5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
CID 118541971
2,4-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 118541980
4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 118541984

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 118542068) is 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F.CSc1ccc(-c2cc(=O)n(C)[nH]2)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is NVMUTKYAXGPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H11F3N2OS/c2*1-17-11(18)6-9(16-17)7-3-4-10(19-2)8(5-7)12(13,14)15/h2*3-6,16H,1-2H3.
What are the key properties of 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 576.59 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 118542068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).