2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one

C12H11F3N2OS — CID 19782079

IUPAC2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(-c2c(C(F)(F)F)n(C)[nH]c2=O)cc1
InChIInChI=1S/C12H11F3N2OS/c1-17-10(12(13,14)15)9(11(18)16-17)7-3-5-8(19-2)6-4-7/h3-6H,1-2H3,(H,16,18)
InChIKeyNXVHOCAVFJDVNJ-UHFFFAOYSA-N
MW288.29 g/mol
LogP3.12
Rot. Bonds2

About 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one

2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one (PubChem CID 19782079) has the molecular formula C12H11F3N2OS and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
PubChem CID19782079
Molecular FormulaC12H11F3N2OS
Molecular Weight288.29 g/mol
Exact Mass288.05
IUPAC Name2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(-c2c(C(F)(F)F)n(C)[nH]c2=O)cc1
InChIInChI=1S/C12H11F3N2OS/c1-17-10(12(13,14)15)9(11(18)16-17)7-3-5-8(19-2)6-4-7/h3-6H,1-2H3,(H,16,18)
InChIKeyNXVHOCAVFJDVNJ-UHFFFAOYSA-N
XLogP3.12
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dihydro-4-((4-(methylthio)phenyl)methyl)-5-(trifluoromethyl)-3H-pyrazol-3-one
CID 9860728
1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
4-[4-(Ethylthio)benzyl]-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10638080
4-[(4-Methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10756878
1,2-dihydro-4-[[4-methylthiophenyl]methyl]-5-methyl-3H-pyrazol-3-one
CID 44350983
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10518445
1,2-Dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one
CID 10519472
4-[(4-Methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10519715
4-[(4-Butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10544391
5-(Trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 10736048
2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 10738415
4-[(4-Propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10829184

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one (CID 19782079) is 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one is CSc1ccc(-c2c(C(F)(F)F)n(C)[nH]c2=O)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one?
The InChIKey is NXVHOCAVFJDVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS/c1-17-10(12(13,14)15)9(11(18)16-17)7-3-5-8(19-2)6-4-7/h3-6H,1-2H3,(H,16,18).
What are the key properties of 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one?
2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one has a molecular weight of 288.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 19782079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).