methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C120H84F9N15O15S6 — CID 158848354

IUPACmethyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.COC(=O)c1cccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c1.N#Cc1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccc(OC(F)(F)F)cc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccc(OC(F)(F)F)c1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccccc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccccc1OC(F)(F)F)n1ccc(/C=C/c2cccs2)n1
InChIInChI=1S/C18H14N2O4.C18H14N2O3S.3C17H11F3N2O2S.C17H11N3OS.C16H12N2OS/c1-23-18(22)14-5-2-4-13(12-14)17(21)20-10-9-15(19-20)7-8-16-6-3-11-24-16;1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16;18-17(19,20)24-14-4-1-3-12(11-14)16(23)22-9-8-13(21-22)6-7-15-5-2-10-25-15;18-17(19,20)24-14-6-3-12(4-7-14)16(23)22-10-9-13(21-22)5-8-15-2-1-11-25-15;18-17(19,20)24-15-6-2-1-5-14(15)16(23)22-10-9-12(21-22)7-8-13-4-3-11-25-13;18-12-13-3-5-14(6-4-13)17(21)20-10-9-15(19-20)7-8-16-2-1-11-22-16;19-16(13-5-2-1-3-6-13)18-11-10-14(17-18)8-9-15-7-4-12-20-15/h2*2-12H,1H3;3*1-11H;1-11H;1-12H/b8-7+;9-8+;7-6+;8-5+;2*8-7+;9-8+
InChIKeyIZCXWBFTRPUBFP-STHOXSQBSA-N
MW2339.47 g/mol
LogP28.30
Rot. Bonds26

About methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 158848354) has the molecular formula C120H84F9N15O15S6 and a molecular weight of 2339.47 g/mol. Its IUPAC name is methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Namemethyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID158848354
Molecular FormulaC120H84F9N15O15S6
Molecular Weight2339.47 g/mol
Exact Mass2337.45
IUPAC Namemethyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.COC(=O)c1cccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c1.N#Cc1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccc(OC(F)(F)F)cc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccc(OC(F)(F)F)c1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccccc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccccc1OC(F)(F)F)n1ccc(/C=C/c2cccs2)n1
InChIInChI=1S/C18H14N2O4.C18H14N2O3S.3C17H11F3N2O2S.C17H11N3OS.C16H12N2OS/c1-23-18(22)14-5-2-4-13(12-14)17(21)20-10-9-15(19-20)7-8-16-6-3-11-24-16;1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16;18-17(19,20)24-14-4-1-3-12(11-14)16(23)22-9-8-13(21-22)6-7-15-5-2-10-25-15;18-17(19,20)24-14-6-3-12(4-7-14)16(23)22-10-9-13(21-22)5-8-15-2-1-11-25-15;18-17(19,20)24-15-6-2-1-5-14(15)16(23)22-10-9-12(21-22)7-8-13-4-3-11-25-13;18-12-13-3-5-14(6-4-13)17(21)20-10-9-15(19-20)7-8-16-2-1-11-22-16;19-16(13-5-2-1-3-6-13)18-11-10-14(17-18)8-9-15-7-4-12-20-15/h2*2-12H,1H3;3*1-11H;1-11H;1-12H/b8-7+;9-8+;7-6+;8-5+;2*8-7+;9-8+
InChIKeyIZCXWBFTRPUBFP-STHOXSQBSA-N
XLogP28.30
TPSA361.45 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms165
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002339.47
LogP ≤ 528.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 158848354) is methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is COC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.COC(=O)c1cccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c1.N#Cc1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.O=C(c1ccc(OC(F)(F)F)cc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1cccc(OC(F)(F)F)c1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccccc1)n1ccc(/C=C/c2cccs2)n1.O=C(c1ccccc1OC(F)(F)F)n1ccc(/C=C/c2cccs2)n1.
What is the InChIKey of methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is IZCXWBFTRPUBFP-STHOXSQBSA-N. The full InChI is InChI=1S/C18H14N2O4.C18H14N2O3S.3C17H11F3N2O2S.C17H11N3OS.C16H12N2OS/c1-23-18(22)14-5-2-4-13(12-14)17(21)20-10-9-15(19-20)7-8-16-6-3-11-24-16;1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16;18-17(19,20)24-14-4-1-3-12(11-14)16(23)22-9-8-13(21-22)6-7-15-5-2-10-25-15;18-17(19,20)24-14-6-3-12(4-7-14)16(23)22-10-9-13(21-22)5-8-15-2-1-11-25-15;18-17(19,20)24-15-6-2-1-5-14(15)16(23)22-10-9-12(21-22)7-8-13-4-3-11-25-13;18-12-13-3-5-14(6-4-13)17(21)20-10-9-15(19-20)7-8-16-2-1-11-22-16;19-16(13-5-2-1-3-6-13)18-11-10-14(17-18)8-9-15-7-4-12-20-15/h2*2-12H,1H3;3*1-11H;1-11H;1-12H/b8-7+;9-8+;7-6+;8-5+;2*8-7+;9-8+.
What are the key properties of methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 2339.47 g/mol, XLogP of 28.30, 26 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 158848354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).