1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol

C91H74ClFN12O — CID 160682857

About 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol

1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol (PubChem CID 160682857) has the molecular formula C91H74ClFN12O and a molecular weight of 1412.16 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol
• PubChem CID: 160682857
• Molecular Formula: C91H74ClFN12O
• Molecular Weight: 1412.16 g/mol
• Exact Mass: 1410.62
• IUPAC Name: 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol
• SMILES: Cc1ccc(Cl)cc1-c1cccc(-n2cnc3cc(-c4ccn[nH]4)ccc32)c1.Cc1ccc2c(c1)ncn2-c1cccc(-c2cc(F)ccc2C)c1.[2H]C([2H])([2H])C(C)(C)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2[N+]#[C-])c1.[2H]C([2H])([2H])C(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2[N+]#[C-])c1
• InChI: InChI=1S/C24H21N3.C23H17ClN4.C23H19N3O.C21H17FN2/c1-24(2,3)18-12-13-23-22(15-18)26-16-27(23)19-9-7-8-17(14-19)20-10-5-6-11-21(20)25-4;1-15-5-7-18(24)13-20(15)16-3-2-4-19(11-16)28-14-25-22-12-17(6-8-23(22)28)21-9-10-26-27-21;1-23(2,27)17-11-12-22-21(14-17)25-15-26(22)18-8-6-7-16(13-18)19-9-4-5-10-20(19)24-3;1-14-6-9-21-20(10-14)23-13-24(21)18-5-3-4-16(11-18)19-12-17(22)8-7-15(19)2/h5-16H,1-3H3;2-14H,1H3,(H,26,27);4-15,27H,1-2H3;3-13H,1-2H3/i1D3;;1D3
• InChIKey: ROJLLHDOEVHDHG-UQLWZZCOSA-N
• XLogP: 23.50
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1412.16
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol?

The IUPAC name of 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol (CID 160682857) is 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol.

What is the SMILES notation for 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol?

The canonical SMILES for 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol is Cc1ccc(Cl)cc1-c1cccc(-n2cnc3cc(-c4ccn[nH]4)ccc32)c1.Cc1ccc2c(c1)ncn2-c1cccc(-c2cc(F)ccc2C)c1.[2H]C([2H])([2H])C(C)(C)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2[N+]#[C-])c1.[2H]C([2H])([2H])C(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2[N+]#[C-])c1.

What is the InChIKey of 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol?

The InChIKey is ROJLLHDOEVHDHG-UQLWZZCOSA-N. The full InChI is InChI=1S/C24H21N3.C23H17ClN4.C23H19N3O.C21H17FN2/c1-24(2,3)18-12-13-23-22(15-18)26-16-27(23)19-9-7-8-17(14-19)20-10-5-6-11-21(20)25-4;1-15-5-7-18(24)13-20(15)16-3-2-4-19(11-16)28-14-25-22-12-17(6-8-23(22)28)21-9-10-26-27-21;1-23(2,27)17-11-12-22-21(14-17)25-15-26(22)18-8-6-7-16(13-18)19-9-4-5-10-20(19)24-3;1-14-6-9-21-20(10-14)23-13-24(21)18-5-3-4-16(11-18)19-12-17(22)8-7-15(19)2/h5-16H,1-3H3;2-14H,1H3,(H,26,27);4-15,27H,1-2H3;3-13H,1-2H3/i1D3;;1D3;.

What are the key properties of 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol?

1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol has a molecular weight of 1412.16 g/mol, XLogP of 23.50, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-chloro-2-methylphenyl)phenyl]-5-(1H-pyrazol-5-yl)benzimidazole;1-[3-(5-fluoro-2-methylphenyl)phenyl]-5-methylbenzimidazole;1-[3-(2-isocyanophenyl)phenyl]-5-(1,1,1-trideuterio-2-methylpropan-2-yl)benzimidazole;1,1,1-trideuterio-2-[1-[3-(2-isocyanophenyl)phenyl]benzimidazol-5-yl]propan-2-ol is sourced from PubChem (CID 160682857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).