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

C26H26F6N4O2S2 — CID 118542074

IUPAC2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F.CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F
InChIInChI=1S/2C13H13F3N2OS/c2*1-7-11(17-18(2)12(7)19)8-4-5-10(20-3)9(6-8)13(14,15)16/h2*4-6,17H,1-3H3
InChIKeyBQQMVDOPTQXTNW-UHFFFAOYSA-N
MW604.64 g/mol
LogP6.86
Rot. Bonds4

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

2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 118542074) has the molecular formula C26H26F6N4O2S2 and a molecular weight of 604.64 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID118542074
Molecular FormulaC26H26F6N4O2S2
Molecular Weight604.64 g/mol
Exact Mass604.14
IUPAC Name2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F.CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F
InChIInChI=1S/2C13H13F3N2OS/c2*1-7-11(17-18(2)12(7)19)8-4-5-10(20-3)9(6-8)13(14,15)16/h2*4-6,17H,1-3H3
InChIKeyBQQMVDOPTQXTNW-UHFFFAOYSA-N
XLogP6.86
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10738415
N1-benzyl-1,2-dihydro-4-[[4-methylthiophenyl]methyl]-5-trifluoromethyl-3H-pyrazol-3-one
CID 69990504
2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 118537998
5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
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 118541943
CID 118541943
CID 118542068
CID 118542068
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-(4-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118541951

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 118542074) is 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F.CSc1ccc(-c2[nH]n(C)c(=O)c2C)cc1C(F)(F)F.
What is the InChIKey of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is BQQMVDOPTQXTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13F3N2OS/c2*1-7-11(17-18(2)12(7)19)8-4-5-10(20-3)9(6-8)13(14,15)16/h2*4-6,17H,1-3H3.
What are the key properties of 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 604.64 g/mol, XLogP of 6.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 118542074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).