[4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C20H17F3N2O5S — CID 10551662

IUPAC[4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=O)c2c(C(F)(F)F)nn(C)c2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17F3N2O5S/c1-12-4-10-15(11-5-12)31(27,28)30-19-16(18(20(21,22)23)24-25(19)2)17(26)13-6-8-14(29-3)9-7-13/h4-11H,1-3H3
InChIKeyWFDKJFPUBDQATH-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.75
Rot. Bonds6

About [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 10551662) has the molecular formula C20H17F3N2O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID10551662
Molecular FormulaC20H17F3N2O5S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC Name[4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(=O)c2c(C(F)(F)F)nn(C)c2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17F3N2O5S/c1-12-4-10-15(11-5-12)31(27,28)30-19-16(18(20(21,22)23)24-25(19)2)17(26)13-6-8-14(29-3)9-7-13/h4-11H,1-3H3
InChIKeyWFDKJFPUBDQATH-UHFFFAOYSA-N
XLogP3.75
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 10551662) is [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is COc1ccc(C(=O)c2c(C(F)(F)F)nn(C)c2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is WFDKJFPUBDQATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5S/c1-12-4-10-15(11-5-12)31(27,28)30-19-16(18(20(21,22)23)24-25(19)2)17(26)13-6-8-14(29-3)9-7-13/h4-11H,1-3H3.
What are the key properties of [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
[4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 454.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxybenzoyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10551662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).