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

C13H13F3N2OS — CID 10566250

IUPAC4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(CC2(C)C(=O)NN=C2C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-12(7-8-3-5-9(20-2)6-4-8)10(13(14,15)16)17-18-11(12)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyBRPXISXTNZTKBE-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.01
Rot. Bonds3

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

4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one (PubChem CID 10566250) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
PubChem CID10566250
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(CC2(C)C(=O)NN=C2C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-12(7-8-3-5-9(20-2)6-4-8)10(13(14,15)16)17-18-11(12)19/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyBRPXISXTNZTKBE-UHFFFAOYSA-N
XLogP3.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-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 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The IUPAC name of 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one (CID 10566250) is 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one is CSc1ccc(CC2(C)C(=O)NN=C2C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The InChIKey is BRPXISXTNZTKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-12(7-8-3-5-9(20-2)6-4-8)10(13(14,15)16)17-18-11(12)19/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one has a molecular weight of 302.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 10566250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).