N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid

C70H59FN18O11 — CID 157103413

About N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid

N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid (PubChem CID 157103413) has the molecular formula C70H59FN18O11 and a molecular weight of 1347.35 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid
• PubChem CID: 157103413
• Molecular Formula: C70H59FN18O11
• Molecular Weight: 1347.35 g/mol
• Exact Mass: 1346.46
• IUPAC Name: N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid
• SMILES: CN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1ccc(-n2cccn2)cc1.Nc1ccc(-n2cccn2)cc1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2ccc(-n3cccn3)cc2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C21H22N6O.C17H12N4O2.C16H12N4O4.C9H9N3.C7H4FNO4/c1-25(2)13-11-22-21(28)16-4-9-20-19(14-16)23-15-26(20)17-5-7-18(8-6-17)27-12-3-10-24-27;22-17(23)12-2-7-16-15(10-12)18-11-20(16)13-3-5-14(6-4-13)21-9-1-8-19-21;21-16(22)11-2-7-14(15(10-11)20(23)24)18-12-3-5-13(6-4-12)19-9-1-8-17-19;10-8-2-4-9(5-3-8)12-7-1-6-11-12;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h3-10,12,14-15H,11,13H2,1-2H3,(H,22,28);1-11H,(H,22,23);1-10,18H,(H,21,22);1-7H,10H2;1-3H,(H,10,11)
• InChIKey: AGAISZALTDUNSD-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 375.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.35
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid?

The IUPAC name of N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid (CID 157103413) is N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid is CN(C)CCNC(=O)c1ccc2c(c1)ncn2-c1ccc(-n2cccn2)cc1.Nc1ccc(-n2cccn2)cc1.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.O=C(O)c1ccc(Nc2ccc(-n3cccn3)cc2)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)ncn2-c1ccc(-n2cccn2)cc1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid?

The InChIKey is AGAISZALTDUNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O.C17H12N4O2.C16H12N4O4.C9H9N3.C7H4FNO4/c1-25(2)13-11-22-21(28)16-4-9-20-19(14-16)23-15-26(20)17-5-7-18(8-6-17)27-12-3-10-24-27;22-17(23)12-2-7-16-15(10-12)18-11-20(16)13-3-5-14(6-4-13)21-9-1-8-19-21;21-16(22)11-2-7-14(15(10-11)20(23)24)18-12-3-5-13(6-4-12)19-9-1-8-17-19;10-8-2-4-9(5-3-8)12-7-1-6-11-12;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h3-10,12,14-15H,11,13H2,1-2H3,(H,22,28);1-11H,(H,22,23);1-10,18H,(H,21,22);1-7H,10H2;1-3H,(H,10,11).

What are the key properties of N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid?

N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 1347.35 g/mol, XLogP of 11.52, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxamide;4-fluoro-3-nitrobenzoic acid;3-nitro-4-(4-pyrazol-1-ylanilino)benzoic acid;4-pyrazol-1-ylaniline;1-(4-pyrazol-1-ylphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 157103413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).