3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide

C90H85F3N20O5 — CID 160962555

About 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide

3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide (PubChem CID 160962555) has the molecular formula C90H85F3N20O5 and a molecular weight of 1583.80 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
• PubChem CID: 160962555
• Molecular Formula: C90H85F3N20O5
• Molecular Weight: 1583.80 g/mol
• Exact Mass: 1582.70
• IUPAC Name: 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
• SMILES: C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.CC(C)(O)C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.CCc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C26H25N5O.C25H20F3N5O.C21H23N5O2.C18H17N5O/c1-2-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)31-16-4-15-30-31)26(32)27-14-3-5-22-18-28-29-19-22;26-25(27,28)22-6-1-4-18(14-22)7-8-20-15-21(9-10-23(20)33-13-3-12-32-33)24(34)29-11-2-5-19-16-30-31-17-19;1-21(2,28)9-8-17-13-18(6-7-19(17)26-12-4-11-25-26)20(27)22-10-3-5-16-14-23-24-15-16;1-2-15-11-16(6-7-17(15)23-10-4-9-22-23)18(24)19-8-3-5-14-12-20-21-13-14/h4,6-9,12-13,15-19H,2-3,5,14H2,1H3,(H,27,32)(H,28,29);1,3-4,6,9-10,12-17H,2,5,11H2,(H,29,34)(H,30,31);4,6-7,11-15,28H,3,5,10H2,1-2H3,(H,22,27)(H,23,24);1,4,6-7,9-13H,3,5,8H2,(H,19,24)(H,20,21)
• InChIKey: SXEQMAJRQNGTAH-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 322.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1583.80
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

The IUPAC name of 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide (CID 160962555) is 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide.

What is the SMILES notation for 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

The canonical SMILES for 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide is C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.CC(C)(O)C#Cc1cc(C(=O)NCCCc2cn[nH]c2)ccc1-n1cccn1.CCc1ccc(C#Cc2cc(C(=O)NCCCc3cn[nH]c3)ccc2-n2cccn2)cc1.O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

The InChIKey is SXEQMAJRQNGTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C25H20F3N5O.C21H23N5O2.C18H17N5O/c1-2-20-6-8-21(9-7-20)10-11-23-17-24(12-13-25(23)31-16-4-15-30-31)26(32)27-14-3-5-22-18-28-29-19-22;26-25(27,28)22-6-1-4-18(14-22)7-8-20-15-21(9-10-23(20)33-13-3-12-32-33)24(34)29-11-2-5-19-16-30-31-17-19;1-21(2,28)9-8-17-13-18(6-7-19(17)26-12-4-11-25-26)20(27)22-10-3-5-16-14-23-24-15-16;1-2-15-11-16(6-7-17(15)23-10-4-9-22-23)18(24)19-8-3-5-14-12-20-21-13-14/h4,6-9,12-13,15-19H,2-3,5,14H2,1H3,(H,27,32)(H,28,29);1,3-4,6,9-10,12-17H,2,5,11H2,(H,29,34)(H,30,31);4,6-7,11-15,28H,3,5,10H2,1-2H3,(H,22,27)(H,23,24);1,4,6-7,9-13H,3,5,8H2,(H,19,24)(H,20,21).

What are the key properties of 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide has a molecular weight of 1583.80 g/mol, XLogP of 12.32, 25 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-ethylphenyl)ethynyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-ethynyl-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide;3-(3-hydroxy-3-methylbut-1-ynyl)-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-[3-(trifluoromethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 160962555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).