1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one

C14H15F3N2OS — CID 10519472

IUPAC1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)n(C)n(C)c2=O)cc1
InChIInChI=1S/C14H15F3N2OS/c1-18-12(14(15,16)17)11(13(20)19(18)2)8-9-4-6-10(21-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyLUUAEWRFNMUZHV-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.06
Rot. Bonds3

About 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one

1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 10519472) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

Compound Name1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one
PubChem CID10519472
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)n(C)n(C)c2=O)cc1
InChIInChI=1S/C14H15F3N2OS/c1-18-12(14(15,16)17)11(13(20)19(18)2)8-9-4-6-10(21-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyLUUAEWRFNMUZHV-UHFFFAOYSA-N
XLogP3.06
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one?
The IUPAC name of 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one (CID 10519472) is 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one.
What is the SMILES notation for 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one?
The canonical SMILES for 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one is CSc1ccc(Cc2c(C(F)(F)F)n(C)n(C)c2=O)cc1.
What is the InChIKey of 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one?
The InChIKey is LUUAEWRFNMUZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-18-12(14(15,16)17)11(13(20)19(18)2)8-9-4-6-10(21-3)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one?
1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 316.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 10519472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).