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

C13H13F3N2OS — CID 10518446

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

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

2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 10518446) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID10518446
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1
InChIInChI=1S/C13H13F3N2OS/c1-18-12(19)10(11(17-18)13(14,15)16)7-8-3-5-9(20-2)6-4-8/h3-6,17H,7H2,1-2H3
InChIKeyHPDLBPBZVNXBMJ-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]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 10518446) is 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is CSc1ccc(Cc2c(C(F)(F)F)[nH]n(C)c2=O)cc1.
What is the InChIKey of 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is HPDLBPBZVNXBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-18-12(19)10(11(17-18)13(14,15)16)7-8-3-5-9(20-2)6-4-8/h3-6,17H,7H2,1-2H3.
What are the key properties of 2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-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]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10518446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).