[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

C176H207ClFN39O6 — CID 161393667

About [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 161393667) has the molecular formula C176H207ClFN39O6 and a molecular weight of 3019.31 g/mol. Its IUPAC name is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
• PubChem CID: 161393667
• Molecular Formula: C176H207ClFN39O6
• Molecular Weight: 3019.31 g/mol
• Exact Mass: 3016.68
• IUPAC Name: [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
• SMILES: Cc1c(CN2C3CCC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccccc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cnccn3)C[C@@H]2C)n1C.Cc1ccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)c(C)n3C)CC2)cc1
• InChI: InChI=1S/C31H38N6O.C30H35N7O.C30H33N7O.C29H33FN6O.C29H34N6O.C27H34ClN7O/c1-24-9-11-28(12-10-24)35-13-6-14-37(20-19-35)31(38)30-21-27(25(2)33(30)3)23-34-15-17-36(18-16-34)29-8-5-4-7-26(29)22-32;1-22-24(19-37-25-10-11-26(37)21-36(20-25)27-8-4-3-7-23(27)18-31)17-28(33(22)2)30(38)35-15-13-34(14-16-35)29-9-5-6-12-32-29;1-23-26(22-34-11-13-36(14-12-34)28-6-4-3-5-25(28)21-32)19-29(33(23)2)30(38)37-17-15-35(16-18-37)27-9-7-24(20-31)8-10-27;1-22-24(21-33-11-13-35(14-12-33)27-6-4-3-5-23(27)20-31)19-28(32(22)2)29(37)36-17-15-34(16-18-36)26-9-7-25(30)8-10-26;1-23-25(22-32-12-14-34(15-13-32)27-11-7-6-8-24(27)21-30)20-28(31(23)2)29(36)35-18-16-33(17-19-35)26-9-4-3-5-10-26;1-20-18-34(26-17-29-8-9-30-26)14-15-35(20)27(36)25-16-22(21(2)31(25)3)19-32-10-12-33(13-11-32)24-7-5-4-6-23(24)28/h4-5,7-12,21H,6,13-20,23H2,1-3H3;3-9,12,17,25-26H,10-11,13-16,19-21H2,1-2H3;3-10,19H,11-18,22H2,1-2H3;3-10,19H,11-18,21H2,1-2H3;3-11,20H,12-19,22H2,1-2H3;4-9,16-17,20H,10-15,18-19H2,1-3H3/t;;;;;20-/m.....0/s1
• InChIKey: VTHXLKSZUPAFJG-HHSCOMPDSA-N
• XLogP: 21.53
• TPSA: 391.17 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3019.31
LogP ≤ 5	21.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The IUPAC name of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 161393667) is [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.

What is the SMILES notation for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The canonical SMILES for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is Cc1c(CN2C3CCC2CN(c2ccccc2C#N)C3)cc(C(=O)N2CCN(c3ccccn3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3C#N)CC2)cc(C(=O)N2CCN(c3ccccc3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cnccn3)C[C@@H]2C)n1C.Cc1ccc(N2CCCN(C(=O)c3cc(CN4CCN(c5ccccc5C#N)CC4)c(C)n3C)CC2)cc1.

What is the InChIKey of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

The InChIKey is VTHXLKSZUPAFJG-HHSCOMPDSA-N. The full InChI is InChI=1S/C31H38N6O.C30H35N7O.C30H33N7O.C29H33FN6O.C29H34N6O.C27H34ClN7O/c1-24-9-11-28(12-10-24)35-13-6-14-37(20-19-35)31(38)30-21-27(25(2)33(30)3)23-34-15-17-36(18-16-34)29-8-5-4-7-26(29)22-32;1-22-24(19-37-25-10-11-26(37)21-36(20-25)27-8-4-3-7-23(27)18-31)17-28(33(22)2)30(38)35-15-13-34(14-16-35)29-9-5-6-12-32-29;1-23-26(22-34-11-13-36(14-12-34)28-6-4-3-5-25(28)21-32)19-29(33(23)2)30(38)37-17-15-35(16-18-37)27-9-7-24(20-31)8-10-27;1-22-24(21-33-11-13-35(14-12-33)27-6-4-3-5-23(27)20-31)19-28(32(22)2)29(37)36-17-15-34(16-18-36)26-9-7-25(30)8-10-26;1-23-25(22-32-12-14-34(15-13-32)27-11-7-6-8-24(27)21-30)20-28(31(23)2)29(36)35-18-16-33(17-19-35)26-9-4-3-5-10-26;1-20-18-34(26-17-29-8-9-30-26)14-15-35(20)27(36)25-16-22(21(2)31(25)3)19-32-10-12-33(13-11-32)24-7-5-4-6-23(24)28/h4-5,7-12,21H,6,13-20,23H2,1-3H3;3-9,12,17,25-26H,10-11,13-16,19-21H2,1-2H3;3-10,19H,11-18,22H2,1-2H3;3-10,19H,11-18,21H2,1-2H3;3-11,20H,12-19,22H2,1-2H3;4-9,16-17,20H,10-15,18-19H2,1-3H3/t;;;;;20-/m.....0/s1.

What are the key properties of [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 3019.31 g/mol, XLogP of 21.53, 30 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[(2S)-2-methyl-4-pyrazin-2-ylpiperazin-1-yl]methanone;2-[4-[[5-[4-(4-cyanophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-[4-(4-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[4-[[1,2-dimethyl-5-(4-phenylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile;2-[8-[[1,2-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrol-3-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile;2-[4-[[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1,2-dimethylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 161393667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).