(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C25H21F3N2O2S — CID 18832654

IUPAC(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1
InChIInChI=1S/C25H21F3N2O2S/c1-15(2)19-11-6-16(3)13-21(19)32-24(31)17-7-9-18(10-8-17)30-20(22-5-4-12-33-22)14-23(29-30)25(26,27)28/h4-15H,1-3H3
InChIKeySDVFLGXYJDDOKW-UHFFFAOYSA-N
MW470.52 g/mol
LogP7.27
Rot. Bonds5

About (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 18832654) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID18832654
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCc1ccc(C(C)C)c(OC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1
InChIInChI=1S/C25H21F3N2O2S/c1-15(2)19-11-6-16(3)13-21(19)32-24(31)17-7-9-18(10-8-17)30-20(22-5-4-12-33-22)14-23(29-30)25(26,27)28/h4-15H,1-3H3
InChIKeySDVFLGXYJDDOKW-UHFFFAOYSA-N
XLogP7.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 18832654) is (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is Cc1ccc(C(C)C)c(OC(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is SDVFLGXYJDDOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c1-15(2)19-11-6-16(3)13-21(19)32-24(31)17-7-9-18(10-8-17)30-20(22-5-4-12-33-22)14-23(29-30)25(26,27)28/h4-15H,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
(5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 470.52 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 18832654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).