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;[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

C87H61F9N10O13S4 — CID 161368770

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;[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;[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 161368770) has the molecular formula C87H61F9N10O13S4 and a molecular weight of 1753.75 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;[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 Name: 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;[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: 161368770
• Molecular Formula: C87H61F9N10O13S4
• Molecular Weight: 1753.75 g/mol
• Exact Mass: 1752.32
• IUPAC Name: 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;[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
• SMILES: COC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.COC(=O)c1cccc(C(=O)n2ccc(/C=C/c3ccco3)n2)c1.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(c1ccccc1OC(F)(F)F)n1ccc(/C=C/c2cccs2)n1
• InChI: InChI=1S/C18H14N2O4.C18H14N2O3S.3C17H11F3N2O2S/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/h2*2-12H,1H3;3*1-11H/b8-7+;9-8+;7-6+;8-5+;8-7+
• InChIKey: VQELCTCLLLKFCT-LHTUZLQHSA-N
• XLogP: 20.82
• TPSA: 267.88 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.75
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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;[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;[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 161368770) 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;[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;[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;[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.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(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;[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 VQELCTCLLLKFCT-LHTUZLQHSA-N. The full InChI is InChI=1S/C18H14N2O4.C18H14N2O3S.3C17H11F3N2O2S/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/h2*2-12H,1H3;3*1-11H/b8-7+;9-8+;7-6+;8-5+;8-7+.

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;[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;[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 1753.75 g/mol, XLogP of 20.82, 20 rotatable bonds, 0 hydrogen bond donors, and 27 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;[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 161368770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).