4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide

C101H96N16O6 — CID 159795340

About 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide

4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 159795340) has the molecular formula C101H96N16O6 and a molecular weight of 1629.98 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 159795340
• Molecular Formula: C101H96N16O6
• Molecular Weight: 1629.98 g/mol
• Exact Mass: 1628.77
• IUPAC Name: 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide
• SMILES: O=C(NCCCc1cn[nH]c1)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(Oc2ccccc2)c(C#Cc2ccccc2)c1
• InChI: InChI=1S/C27H23N3O2.C25H26N4O2.C25H26N4O.C24H21N5O/c31-27(28-17-7-10-22-19-29-30-20-22)24-15-16-26(32-25-11-5-2-6-12-25)23(18-24)14-13-21-8-3-1-4-9-21;30-25(26-12-4-7-21-18-27-28-19-21)23-10-11-24(29-13-15-31-16-14-29)22(17-23)9-8-20-5-2-1-3-6-20;30-25(26-14-6-9-21-18-27-28-19-21)23-12-13-24(29-15-4-5-16-29)22(17-23)11-10-20-7-2-1-3-8-20;30-24(26-12-4-7-20-16-27-28-17-20)22-10-11-23(29-14-13-25-18-29)21(15-22)9-8-19-5-2-1-3-6-19/h1-6,8-9,11-12,15-16,18-20H,7,10,17H2,(H,28,31)(H,29,30);1-3,5-6,10-11,17-19H,4,7,12-16H2,(H,26,30)(H,27,28);1-3,7-8,12-13,17-19H,4-6,9,14-16H2,(H,26,30)(H,27,28);1-3,5-6,10-11,13-18H,4,7,12H2,(H,26,30)(H,27,28)
• InChIKey: NJCBWGXLNVHYGL-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 273.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1629.98
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide (CID 159795340) is 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

The canonical SMILES for 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide is O=C(NCCCc1cn[nH]c1)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccccc2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(Oc2ccccc2)c(C#Cc2ccccc2)c1.

What is the InChIKey of 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

The InChIKey is NJCBWGXLNVHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2.C25H26N4O2.C25H26N4O.C24H21N5O/c31-27(28-17-7-10-22-19-29-30-20-22)24-15-16-26(32-25-11-5-2-6-12-25)23(18-24)14-13-21-8-3-1-4-9-21;30-25(26-12-4-7-21-18-27-28-19-21)23-10-11-24(29-13-15-31-16-14-29)22(17-23)9-8-20-5-2-1-3-6-20;30-25(26-14-6-9-21-18-27-28-19-21)23-12-13-24(29-15-4-5-16-29)22(17-23)11-10-20-7-2-1-3-8-20;30-24(26-12-4-7-20-16-27-28-17-20)22-10-11-23(29-14-13-25-18-29)21(15-22)9-8-19-5-2-1-3-6-19/h1-6,8-9,11-12,15-16,18-20H,7,10,17H2,(H,28,31)(H,29,30);1-3,5-6,10-11,17-19H,4,7,12-16H2,(H,26,30)(H,27,28);1-3,7-8,12-13,17-19H,4-6,9,14-16H2,(H,26,30)(H,27,28);1-3,5-6,10-11,13-18H,4,7,12H2,(H,26,30)(H,27,28).

What are the key properties of 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide?

4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 1629.98 g/mol, XLogP of 15.10, 25 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-imidazol-1-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-morpholin-4-yl-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-phenoxy-3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(2-phenylethynyl)-N-[3-(1H-pyrazol-4-yl)propyl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 159795340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).