4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C25H24F6N4O2S — CID 160774185

IUPAC4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.CSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H13F3N2O.C12H11F3N2OS/c1-2-8-3-5-9(6-4-8)7-10-11(13(14,15)16)17-18-12(10)19;1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h3-6H,2,7H2,1H3,(H2,17,18,19);2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyRZSLLCFIUZILMD-UHFFFAOYSA-N
MW558.55 g/mol
LogP5.91
Rot. Bonds6

About 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 160774185) has the molecular formula C25H24F6N4O2S and a molecular weight of 558.55 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID160774185
Molecular FormulaC25H24F6N4O2S
Molecular Weight558.55 g/mol
Exact Mass558.15
IUPAC Name4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.CSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H13F3N2O.C12H11F3N2OS/c1-2-8-3-5-9(6-4-8)7-10-11(13(14,15)16)17-18-12(10)19;1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h3-6H,2,7H2,1H3,(H2,17,18,19);2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyRZSLLCFIUZILMD-UHFFFAOYSA-N
XLogP5.91
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 160774185) is 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CCc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.CSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is RZSLLCFIUZILMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O.C12H11F3N2OS/c1-2-8-3-5-9(6-4-8)7-10-11(13(14,15)16)17-18-12(10)19;1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h3-6H,2,7H2,1H3,(H2,17,18,19);2-5H,6H2,1H3,(H2,16,17,18).
What are the key properties of 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 558.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 160774185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).