3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide

C97H90N22O5 — CID 157481165

About 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide

3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide (PubChem CID 157481165) has the molecular formula C97H90N22O5 and a molecular weight of 1643.94 g/mol. Its IUPAC name is 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide
• PubChem CID: 157481165
• Molecular Formula: C97H90N22O5
• Molecular Weight: 1643.94 g/mol
• Exact Mass: 1642.75
• IUPAC Name: 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide
• SMILES: C#Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1.O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#CC2(O)CCCCC2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1
• InChI: InChI=1S/C26H21N5O.C24H22N6O.C24H27N5O2.C23H20N6O/c1-2-20-6-3-7-21(16-20)9-10-23-17-24(11-12-25(23)31-15-5-14-30-31)26(32)27-13-4-8-22-18-28-29-19-22;1-18-5-2-7-22(29-18)10-8-20-15-21(9-11-23(20)30-14-4-13-28-30)24(31)25-12-3-6-19-16-26-27-17-19;30-23(25-13-4-6-19-17-26-27-18-19)21-7-8-22(29-15-5-14-28-29)20(16-21)9-12-24(31)10-2-1-3-11-24;30-23(25-12-3-5-18-16-26-27-17-18)20-8-10-22(29-14-4-13-28-29)19(15-20)7-9-21-6-1-2-11-24-21/h1,3,5-7,11-12,14-19H,4,8,13H2,(H,27,32)(H,28,29);2,4-5,7,9,11,13-17H,3,6,12H2,1H3,(H,25,31)(H,26,27);5,7-8,14-18,31H,1-4,6,10-11,13H2,(H,25,30)(H,26,27);1-2,4,6,8,10-11,13-17H,3,5,12H2,(H,25,30)(H,26,27)
• InChIKey: BWEDAULVIDBODF-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 348.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.94
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide?

The IUPAC name of 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide (CID 157481165) is 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide.

What is the SMILES notation for 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide?

The canonical SMILES for 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide is C#Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)c1.Cc1cccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)n1.O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#CC2(O)CCCCC2)c1.O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1.

What is the InChIKey of 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide?

The InChIKey is BWEDAULVIDBODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O.C24H22N6O.C24H27N5O2.C23H20N6O/c1-2-20-6-3-7-21(16-20)9-10-23-17-24(11-12-25(23)31-15-5-14-30-31)26(32)27-13-4-8-22-18-28-29-19-22;1-18-5-2-7-22(29-18)10-8-20-15-21(9-11-23(20)30-14-4-13-28-30)24(31)25-12-3-6-19-16-26-27-17-19;30-23(25-13-4-6-19-17-26-27-18-19)21-7-8-22(29-15-5-14-28-29)20(16-21)9-12-24(31)10-2-1-3-11-24;30-23(25-12-3-5-18-16-26-27-17-18)20-8-10-22(29-14-4-13-28-29)19(15-20)7-9-21-6-1-2-11-24-21/h1,3,5-7,11-12,14-19H,4,8,13H2,(H,27,32)(H,28,29);2,4-5,7,9,11,13-17H,3,6,12H2,1H3,(H,25,31)(H,26,27);5,7-8,14-18,31H,1-4,6,10-11,13H2,(H,25,30)(H,26,27);1-2,4,6,8,10-11,13-17H,3,5,12H2,(H,25,30)(H,26,27).

What are the key properties of 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide?

3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide has a molecular weight of 1643.94 g/mol, XLogP of 12.16, 24 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethynylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(1-hydroxycyclohexyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-[2-(6-methyl-2-pyridinyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-(2-pyridin-2-ylethynyl)benzamide is sourced from PubChem (CID 157481165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).