ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate

C32H20F19N5O6 — CID 59049087

IUPACethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)[nH]n3nc(-c4cccc(NC(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)nc23)cc1
InChIInChI=1S/C32H20F19N5O6/c1-3-60-22(58)14-7-9-17(10-8-14)62-19-13(2)54-56-21(19)53-20(55-56)15-5-4-6-16(11-15)52-18(57)12-61-23(59)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)32(49,50)51/h4-11,54H,3,12H2,1-2H3,(H,52,57)
InChIKeyHTXKZHKPIYAZFE-UHFFFAOYSA-N
MW931.50 g/mol
LogP9.13
Rot. Bonds16

About ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate

ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate (PubChem CID 59049087) has the molecular formula C32H20F19N5O6 and a molecular weight of 931.50 g/mol. Its IUPAC name is ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate
PubChem CID59049087
Molecular FormulaC32H20F19N5O6
Molecular Weight931.50 g/mol
Exact Mass931.11
IUPAC Nameethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)[nH]n3nc(-c4cccc(NC(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)nc23)cc1
InChIInChI=1S/C32H20F19N5O6/c1-3-60-22(58)14-7-9-17(10-8-14)62-19-13(2)54-56-21(19)53-20(55-56)15-5-4-6-16(11-15)52-18(57)12-61-23(59)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)32(49,50)51/h4-11,54H,3,12H2,1-2H3,(H,52,57)
InChIKeyHTXKZHKPIYAZFE-UHFFFAOYSA-N
XLogP9.13
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.50
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate (CID 59049087) is ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2c(C)[nH]n3nc(-c4cccc(NC(=O)COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4)nc23)cc1.
What is the InChIKey of ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate?
The InChIKey is HTXKZHKPIYAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F19N5O6/c1-3-60-22(58)14-7-9-17(10-8-14)62-19-13(2)54-56-21(19)53-20(55-56)15-5-4-6-16(11-15)52-18(57)12-61-23(59)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)31(47,48)32(49,50)51/h4-11,54H,3,12H2,1-2H3,(H,52,57).
What are the key properties of ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate?
ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate has a molecular weight of 931.50 g/mol, XLogP of 9.13, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-methyl-2-[3-[[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)acetyl]amino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzoate is sourced from PubChem (CID 59049087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).