1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde

C38H46N12O5 — CID 145380535

About 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde

1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 145380535) has the molecular formula C38H46N12O5 and a molecular weight of 750.86 g/mol. Its IUPAC name is 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
• PubChem CID: 145380535
• Molecular Formula: C38H46N12O5
• Molecular Weight: 750.86 g/mol
• Exact Mass: 750.37
• IUPAC Name: 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde
• SMILES: C=C(N)c1cc(OCCO)c2c(c1)nc(NC(=O)c1cc(C)nn1CC)n2C/C=C/Cn1c(NC)nc2cc(C(N)=O)ccc21.CCn1nc(C)cc1C=O
• InChI: InChI=1S/C31H36N10O4.C7H10N2O/c1-5-41-25(14-18(2)38-41)29(44)37-31-36-23-16-21(19(3)32)17-26(45-13-12-42)27(23)40(31)11-7-6-10-39-24-9-8-20(28(33)43)15-22(24)35-30(39)34-4;1-3-9-7(5-10)4-6(2)8-9/h6-9,14-17,42H,3,5,10-13,32H2,1-2,4H3,(H2,33,43)(H,34,35)(H,36,37,44);4-5H,3H2,1-2H3/b7-6+
• InChIKey: XCEFJYHHHIBATN-UHDJGPCESA-N
• XLogP: 3.88
• TPSA: 228.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.86
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The IUPAC name of 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde (CID 145380535) is 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde.

What is the SMILES notation for 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The canonical SMILES for 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde is C=C(N)c1cc(OCCO)c2c(c1)nc(NC(=O)c1cc(C)nn1CC)n2C/C=C/Cn1c(NC)nc2cc(C(N)=O)ccc21.CCn1nc(C)cc1C=O.

What is the InChIKey of 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The InChIKey is XCEFJYHHHIBATN-UHDJGPCESA-N. The full InChI is InChI=1S/C31H36N10O4.C7H10N2O/c1-5-41-25(14-18(2)38-41)29(44)37-31-36-23-16-21(19(3)32)17-26(45-13-12-42)27(23)40(31)11-7-6-10-39-24-9-8-20(28(33)43)15-22(24)35-30(39)34-4;1-3-9-7(5-10)4-6(2)8-9/h6-9,14-17,42H,3,5,10-13,32H2,1-2,4H3,(H2,33,43)(H,34,35)(H,36,37,44);4-5H,3H2,1-2H3/b7-6+;.

What are the key properties of 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde?

1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 750.86 g/mol, XLogP of 3.88, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-(1-aminoethenyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazole-5-carboxamide;2-ethyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 145380535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).