1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide

C76H103BrFN23O15 — CID 158028221

About 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide

1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide (PubChem CID 158028221) has the molecular formula C76H103BrFN23O15 and a molecular weight of 1677.71 g/mol. Its IUPAC name is 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide.

Molecular Properties

• Compound Name: 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide
• PubChem CID: 158028221
• Molecular Formula: C76H103BrFN23O15
• Molecular Weight: 1677.71 g/mol
• Exact Mass: 1675.72
• IUPAC Name: 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide
• SMILES: CC(C)(C)OC(=O)NC/C=C/CN.CC(C)(C)OC(=O)NC/C=C/CNc1ccc(C(N)=O)cc1N.CC(C)(C)OC(=O)NC/C=C/Cn1c(N)nc2cc(C(N)=O)ccc21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/CN.CCn1nc(C)cc1C(=O)O.N#CBr.NC(=O)c1ccc(F)c([N+](=O)[O-])c1
• InChI: InChI=1S/C19H23N7O2.C17H23N5O3.C16H24N4O3.C9H18N2O2.C7H5FN2O3.C7H10N2O2.CBrN/c1-3-26-16(10-12(2)24-26)18(28)23-19-22-14-11-13(17(21)27)6-7-15(14)25(19)9-5-4-8-20;1-17(2,3)25-16(24)20-8-4-5-9-22-13-7-6-11(14(18)23)10-12(13)21-15(22)19;1-16(2,3)23-15(22)20-9-5-4-8-19-13-7-6-11(14(18)21)10-12(13)17;1-9(2,3)13-8(12)11-7-5-4-6-10;8-5-2-1-4(7(9)11)3-6(5)10(12)13;1-3-9-6(7(10)11)4-5(2)8-9;2-1-3/h4-7,10-11H,3,8-9,20H2,1-2H3,(H2,21,27)(H,22,23,28);4-7,10H,8-9H2,1-3H3,(H2,18,23)(H2,19,21)(H,20,24);4-7,10,19H,8-9,17H2,1-3H3,(H2,18,21)(H,20,22);4-5H,6-7,10H2,1-3H3,(H,11,12);1-3H,(H2,9,11);4H,3H2,1-2H3,(H,10,11);/b4*5-4+
• InChIKey: FGVZIADBZKLEBB-RDBVXTCGSA-N
• XLogP: 8.72
• TPSA: 608.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1677.71
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide?

The IUPAC name of 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide (CID 158028221) is 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide.

What is the SMILES notation for 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide?

The canonical SMILES for 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide is CC(C)(C)OC(=O)NC/C=C/CN.CC(C)(C)OC(=O)NC/C=C/CNc1ccc(C(N)=O)cc1N.CC(C)(C)OC(=O)NC/C=C/Cn1c(N)nc2cc(C(N)=O)ccc21.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/CN.CCn1nc(C)cc1C(=O)O.N#CBr.NC(=O)c1ccc(F)c([N+](=O)[O-])c1.

What is the InChIKey of 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide?

The InChIKey is FGVZIADBZKLEBB-RDBVXTCGSA-N. The full InChI is InChI=1S/C19H23N7O2.C17H23N5O3.C16H24N4O3.C9H18N2O2.C7H5FN2O3.C7H10N2O2.CBrN/c1-3-26-16(10-12(2)24-26)18(28)23-19-22-14-11-13(17(21)27)6-7-15(14)25(19)9-5-4-8-20;1-17(2,3)25-16(24)20-8-4-5-9-22-13-7-6-11(14(18)23)10-12(13)21-15(22)19;1-16(2,3)23-15(22)20-9-5-4-8-19-13-7-6-11(14(18)21)10-12(13)17;1-9(2,3)13-8(12)11-7-5-4-6-10;8-5-2-1-4(7(9)11)3-6(5)10(12)13;1-3-9-6(7(10)11)4-5(2)8-9;2-1-3/h4-7,10-11H,3,8-9,20H2,1-2H3,(H2,21,27)(H,22,23,28);4-7,10H,8-9H2,1-3H3,(H2,18,23)(H2,19,21)(H,20,24);4-7,10,19H,8-9,17H2,1-3H3,(H2,18,21)(H,20,22);4-5H,6-7,10H2,1-3H3,(H,11,12);1-3H,(H2,9,11);4H,3H2,1-2H3,(H,10,11);/b4*5-4+;;;.

What are the key properties of 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide?

1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide has a molecular weight of 1677.71 g/mol, XLogP of 8.72, 25 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-aminobut-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide;tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-4-carbamoylanilino)but-2-enyl]carbamate;tert-butyl N-[(E)-4-(2-amino-5-carbamoylbenzimidazol-1-yl)but-2-enyl]carbamate;carbononitridic bromide;2-ethyl-5-methylpyrazole-3-carboxylic acid;4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 158028221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).