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

C23H19ClF6N4O2S — CID 159683630

IUPAC4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11F3N2OS.C11H8ClF3N2O/c1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18;12-7-3-1-6(2-4-7)5-8-9(11(13,14)15)16-17-10(8)18/h2-5H,6H2,1H3,(H2,16,17,18);1-4H,5H2,(H2,16,17,18)
InChIKeyMVMYQZTUMZZJQL-UHFFFAOYSA-N
MW564.94 g/mol
LogP6.00
Rot. Bonds5

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

4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 159683630) has the molecular formula C23H19ClF6N4O2S and a molecular weight of 564.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID159683630
Molecular FormulaC23H19ClF6N4O2S
Molecular Weight564.94 g/mol
Exact Mass564.08
IUPAC Name4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H11F3N2OS.C11H8ClF3N2O/c1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18;12-7-3-1-6(2-4-7)5-8-9(11(13,14)15)16-17-10(8)18/h2-5H,6H2,1H3,(H2,16,17,18);1-4H,5H2,(H2,16,17,18)
InChIKeyMVMYQZTUMZZJQL-UHFFFAOYSA-N
XLogP6.00
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)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-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 159683630) is 4-[(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CSc1ccc(Cc2c(C(F)(F)F)[nH][nH]c2=O)cc1.O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is MVMYQZTUMZZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS.C11H8ClF3N2O/c1-19-8-4-2-7(3-5-8)6-9-10(12(13,14)15)16-17-11(9)18;12-7-3-1-6(2-4-7)5-8-9(11(13,14)15)16-17-10(8)18/h2-5H,6H2,1H3,(H2,16,17,18);1-4H,5H2,(H2,16,17,18).
What are the key properties of 4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 564.94 g/mol, XLogP of 6.00, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 159683630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).