methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate

C15H18F3N3O5S — CID 99800547

IUPACmethyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate
SMILESCCCN(c1cc(C(F)(F)F)[nH]n1)S(=O)(=O)c1c(C)oc(C)c1C(=O)OC
InChIInChI=1S/C15H18F3N3O5S/c1-5-6-21(11-7-10(19-20-11)15(16,17)18)27(23,24)13-9(3)26-8(2)12(13)14(22)25-4/h7H,5-6H2,1-4H3,(H,19,20)
InChIKeyJZRBWJULEFWJRE-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.03
Rot. Bonds6

About methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate

methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate (PubChem CID 99800547) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate
PubChem CID99800547
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC Namemethyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate
SMILESCCCN(c1cc(C(F)(F)F)[nH]n1)S(=O)(=O)c1c(C)oc(C)c1C(=O)OC
InChIInChI=1S/C15H18F3N3O5S/c1-5-6-21(11-7-10(19-20-11)15(16,17)18)27(23,24)13-9(3)26-8(2)12(13)14(22)25-4/h7H,5-6H2,1-4H3,(H,19,20)
InChIKeyJZRBWJULEFWJRE-UHFFFAOYSA-N
XLogP3.03
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate (CID 99800547) is methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate is CCCN(c1cc(C(F)(F)F)[nH]n1)S(=O)(=O)c1c(C)oc(C)c1C(=O)OC.
What is the InChIKey of methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate?
The InChIKey is JZRBWJULEFWJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5S/c1-5-6-21(11-7-10(19-20-11)15(16,17)18)27(23,24)13-9(3)26-8(2)12(13)14(22)25-4/h7H,5-6H2,1-4H3,(H,19,20).
What are the key properties of methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate?
methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate has a molecular weight of 409.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[propyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]sulfamoyl]furan-3-carboxylate is sourced from PubChem (CID 99800547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).