4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C17H13F3N2OS — CID 2133993

IUPAC4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(Sc2c(C(F)(F)F)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H13F3N2OS/c1-11-7-9-13(10-8-11)24-14-15(17(18,19)20)21-22(16(14)23)12-5-3-2-4-6-12/h2-10,21H,1H3
InChIKeyBGUYYJXHRAHZRE-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.64
Rot. Bonds3

About 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 2133993) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID2133993
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1ccc(Sc2c(C(F)(F)F)[nH]n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C17H13F3N2OS/c1-11-7-9-13(10-8-11)24-14-15(17(18,19)20)21-22(16(14)23)12-5-3-2-4-6-12/h2-10,21H,1H3
InChIKeyBGUYYJXHRAHZRE-UHFFFAOYSA-N
XLogP4.64
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 2133993) is 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1ccc(Sc2c(C(F)(F)F)[nH]n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is BGUYYJXHRAHZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c1-11-7-9-13(10-8-11)24-14-15(17(18,19)20)21-22(16(14)23)12-5-3-2-4-6-12/h2-10,21H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 350.37 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 2133993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).