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

C13H13F3N2OS — CID 10518445

IUPAC2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)n(C)[nH]c2=O)cc1
InChIInChI=1S/C13H13F3N2OS/c1-18-11(13(14,15)16)10(12(19)17-18)7-8-3-5-9(20-2)6-4-8/h3-6H,7H2,1-2H3,(H,17,19)
InChIKeyBNWZXOWDLZKHGH-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.04
Rot. Bonds3

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

2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one (PubChem CID 10518445) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
PubChem CID10518445
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)n(C)[nH]c2=O)cc1
InChIInChI=1S/C13H13F3N2OS/c1-18-11(13(14,15)16)10(12(19)17-18)7-8-3-5-9(20-2)6-4-8/h3-6H,7H2,1-2H3,(H,17,19)
InChIKeyBNWZXOWDLZKHGH-UHFFFAOYSA-N
XLogP3.04
TPSA37.79 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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The IUPAC name of 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one (CID 10518445) is 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one is CSc1ccc(Cc2c(C(F)(F)F)n(C)[nH]c2=O)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
The InChIKey is BNWZXOWDLZKHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-18-11(13(14,15)16)10(12(19)17-18)7-8-3-5-9(20-2)6-4-8/h3-6H,7H2,1-2H3,(H,17,19).
What are the key properties of 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one?
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one has a molecular weight of 302.32 g/mol, XLogP of 3.04, 3 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)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 10518445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).