4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

C18H15F3N2O2S2 — CID 19355408

IUPAC4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2S2/c1-26-13-7-3-11(4-8-13)15-16(22-23-17(15)18(19,20)21)12-5-9-14(10-6-12)27(2,24)25/h3-10H,1-2H3,(H,22,23)
InChIKeyXMZYHIVMZYCPSL-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.89
Rot. Bonds4

About 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole

4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 19355408) has the molecular formula C18H15F3N2O2S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID19355408
Molecular FormulaC18H15F3N2O2S2
Molecular Weight412.46 g/mol
Exact Mass412.05
IUPAC Name4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2S2/c1-26-13-7-3-11(4-8-13)15-16(22-23-17(15)18(19,20)21)12-5-9-14(10-6-12)27(2,24)25/h3-10H,1-2H3,(H,22,23)
InChIKeyXMZYHIVMZYCPSL-UHFFFAOYSA-N
XLogP4.89
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 19355408) is 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is CSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is XMZYHIVMZYCPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S2/c1-26-13-7-3-11(4-8-13)15-16(22-23-17(15)18(19,20)21)12-5-9-14(10-6-12)27(2,24)25/h3-10H,1-2H3,(H,22,23).
What are the key properties of 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 412.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 19355408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).