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

C19H17F3N2OS — CID 10738415

IUPAC2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)[nH]n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C19H17F3N2OS/c1-26-15-9-7-13(8-10-15)11-16-17(19(20,21)22)23-24(18(16)25)12-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3
InChIKeyIYXKTZGYRILUNY-UHFFFAOYSA-N
MW378.42 g/mol
LogP4.56
Rot. Bonds5

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

2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 10738415) has the molecular formula C19H17F3N2OS and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID10738415
Molecular FormulaC19H17F3N2OS
Molecular Weight378.42 g/mol
Exact Mass378.10
IUPAC Name2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)[nH]n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C19H17F3N2OS/c1-26-15-9-7-13(8-10-15)11-16-17(19(20,21)22)23-24(18(16)25)12-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3
InChIKeyIYXKTZGYRILUNY-UHFFFAOYSA-N
XLogP4.56
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 10738415) is 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is CSc1ccc(Cc2c(C(F)(F)F)[nH]n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is IYXKTZGYRILUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2OS/c1-26-15-9-7-13(8-10-15)11-16-17(19(20,21)22)23-24(18(16)25)12-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3.
What are the key properties of 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 378.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10738415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).