oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine

C103H89F15N16O25S5 — CID 158351278

IUPACoxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine
SMILESCCCN.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)O)c2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)CCC(=O)O)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)CCC(=O)O)c2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2C(=O)CCC(=O)O)cc1.O=C1CCC(=O)O1
InChIInChI=1S/4C20H16F3N3O5S.C16H12F3N3O2S.C4H4O3.C3H9N/c21-20(22,23)18-11-16(12-1-3-13(4-2-12)17(27)9-10-19(28)29)26(25-18)14-5-7-15(8-6-14)32(24,30)31;21-20(22,23)18-11-16(12-2-1-3-13(10-12)17(27)8-9-19(28)29)26(25-18)14-4-6-15(7-5-14)32(24,30)31;21-20(22,23)18-11-16(14-3-1-2-4-15(14)17(27)9-10-19(28)29)26(25-18)12-5-7-13(8-6-12)32(24,30)31;21-20(22,23)19-17(15(27)10-11-16(28)29)18(12-4-2-1-3-5-12)26(25-19)13-6-8-14(9-7-13)32(24,30)31;17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24;5-3-1-2-4(6)7-3;1-2-3-4/h1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-7,10-11H,8-9H2,(H,28,29)(H2,24,30,31);1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-9H,10-11H2,(H,28,29)(H2,24,30,31);1-10H,(H2,20,23,24);1-2H2;2-4H2,1H3
InChIKeyGSIRETBAZZTMLR-UHFFFAOYSA-N
MW2396.24 g/mol
LogP16.42
Rot. Bonds32

About oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine

oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine (PubChem CID 158351278) has the molecular formula C103H89F15N16O25S5 and a molecular weight of 2396.24 g/mol. Its IUPAC name is oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine.

Molecular Properties

Compound Nameoxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine
PubChem CID158351278
Molecular FormulaC103H89F15N16O25S5
Molecular Weight2396.24 g/mol
Exact Mass2394.45
IUPAC Nameoxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine
SMILESCCCN.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)O)c2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)CCC(=O)O)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)CCC(=O)O)c2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2C(=O)CCC(=O)O)cc1.O=C1CCC(=O)O1
InChIInChI=1S/4C20H16F3N3O5S.C16H12F3N3O2S.C4H4O3.C3H9N/c21-20(22,23)18-11-16(12-1-3-13(4-2-12)17(27)9-10-19(28)29)26(25-18)14-5-7-15(8-6-14)32(24,30)31;21-20(22,23)18-11-16(12-2-1-3-13(10-12)17(27)8-9-19(28)29)26(25-18)14-4-6-15(7-5-14)32(24,30)31;21-20(22,23)18-11-16(14-3-1-2-4-15(14)17(27)9-10-19(28)29)26(25-18)12-5-7-13(8-6-12)32(24,30)31;21-20(22,23)19-17(15(27)10-11-16(28)29)18(12-4-2-1-3-5-12)26(25-19)13-6-8-14(9-7-13)32(24,30)31;17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24;5-3-1-2-4(6)7-3;1-2-3-4/h1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-7,10-11H,8-9H2,(H,28,29)(H2,24,30,31);1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-9H,10-11H2,(H,28,29)(H2,24,30,31);1-10H,(H2,20,23,24);1-2H2;2-4H2,1H3
InChIKeyGSIRETBAZZTMLR-UHFFFAOYSA-N
XLogP16.42
TPSA676.77 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms164
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002396.24
LogP ≤ 516.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine?
The IUPAC name of oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine (CID 158351278) is oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine.
What is the SMILES notation for oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine?
The canonical SMILES for oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine is CCCN.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)O)c2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)CCC(=O)O)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)CCC(=O)O)c2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2C(=O)CCC(=O)O)cc1.O=C1CCC(=O)O1.
What is the InChIKey of oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine?
The InChIKey is GSIRETBAZZTMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H16F3N3O5S.C16H12F3N3O2S.C4H4O3.C3H9N/c21-20(22,23)18-11-16(12-1-3-13(4-2-12)17(27)9-10-19(28)29)26(25-18)14-5-7-15(8-6-14)32(24,30)31;21-20(22,23)18-11-16(12-2-1-3-13(10-12)17(27)8-9-19(28)29)26(25-18)14-4-6-15(7-5-14)32(24,30)31;21-20(22,23)18-11-16(14-3-1-2-4-15(14)17(27)9-10-19(28)29)26(25-18)12-5-7-13(8-6-12)32(24,30)31;21-20(22,23)19-17(15(27)10-11-16(28)29)18(12-4-2-1-3-5-12)26(25-19)13-6-8-14(9-7-13)32(24,30)31;17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24;5-3-1-2-4(6)7-3;1-2-3-4/h1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-7,10-11H,8-9H2,(H,28,29)(H2,24,30,31);1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-9H,10-11H2,(H,28,29)(H2,24,30,31);1-10H,(H2,20,23,24);1-2H2;2-4H2,1H3.
What are the key properties of oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine?
oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine has a molecular weight of 2396.24 g/mol, XLogP of 16.42, 32 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine is sourced from PubChem (CID 158351278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).