methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate

C17H18F3N3O4S — CID 71807786

IUPACmethyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C17H18F3N3O4S/c1-27-16(24)12-4-6-13(7-5-12)28(25,26)21-8-9-23-14(11-2-3-11)10-15(22-23)17(18,19)20/h4-7,10-11,21H,2-3,8-9H2,1H3
InChIKeyIJLRAMQSXFISHL-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.54
Rot. Bonds7

About methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate

methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate (PubChem CID 71807786) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate
PubChem CID71807786
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Namemethyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C17H18F3N3O4S/c1-27-16(24)12-4-6-13(7-5-12)28(25,26)21-8-9-23-14(11-2-3-11)10-15(22-23)17(18,19)20/h4-7,10-11,21H,2-3,8-9H2,1H3
InChIKeyIJLRAMQSXFISHL-UHFFFAOYSA-N
XLogP2.54
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate (CID 71807786) is methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCCn2nc(C(F)(F)F)cc2C2CC2)cc1.
What is the InChIKey of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate?
The InChIKey is IJLRAMQSXFISHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c1-27-16(24)12-4-6-13(7-5-12)28(25,26)21-8-9-23-14(11-2-3-11)10-15(22-23)17(18,19)20/h4-7,10-11,21H,2-3,8-9H2,1H3.
What are the key properties of methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate?
methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate has a molecular weight of 417.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethylsulfamoyl]benzoate is sourced from PubChem (CID 71807786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).