1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

C25H21F3N2O2S — CID 19355927

IUPAC1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(Cc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O2S/c1-17-8-10-19(11-9-17)22-23(20-12-14-21(15-13-20)33(2,31)32)29-30(24(22)25(26,27)28)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
InChIKeyAIPQAUXAQWJMPV-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.00
Rot. Bonds5

About 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole

1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (PubChem CID 19355927) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
PubChem CID19355927
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(Cc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O2S/c1-17-8-10-19(11-9-17)22-23(20-12-14-21(15-13-20)33(2,31)32)29-30(24(22)25(26,27)28)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
InChIKeyAIPQAUXAQWJMPV-UHFFFAOYSA-N
XLogP6.00
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole (CID 19355927) is 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is Cc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(Cc3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is AIPQAUXAQWJMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c1-17-8-10-19(11-9-17)22-23(20-12-14-21(15-13-20)33(2,31)32)29-30(24(22)25(26,27)28)16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3.
What are the key properties of 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole?
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 470.52 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19355927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).