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

C26H26F6N4O2S — CID 158701498

IUPAC4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.CSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2O.C12H11F3N2OS/c1-8(2)10-5-3-9(4-6-10)7-11-12(14(15,16)17)18-19-13(11)20;1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h3-6,8H,7H2,1-2H3,(H2,18,19,20);2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyIHPGAPLKIPVJQT-UHFFFAOYSA-N
MW572.58 g/mol
LogP6.47
Rot. Bonds6

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

4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 158701498) has the molecular formula C26H26F6N4O2S and a molecular weight of 572.58 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID158701498
Molecular FormulaC26H26F6N4O2S
Molecular Weight572.58 g/mol
Exact Mass572.17
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCC(C)c1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.CSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H15F3N2O.C12H11F3N2OS/c1-8(2)10-5-3-9(4-6-10)7-11-12(14(15,16)17)18-19-13(11)20;1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h3-6,8H,7H2,1-2H3,(H2,18,19,20);2-5H,6H2,1H3,(H2,16,17,18)
InChIKeyIHPGAPLKIPVJQT-UHFFFAOYSA-N
XLogP6.47
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 158701498) is 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CC(C)c1ccc(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-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is IHPGAPLKIPVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O.C12H11F3N2OS/c1-8(2)10-5-3-9(4-6-10)7-11-12(14(15,16)17)18-19-13(11)20;1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18/h3-6,8H,7H2,1-2H3,(H2,18,19,20);2-5H,6H2,1H3,(H2,16,17,18).
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 572.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 158701498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).