2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide

C25H31N9O3 — CID 164903410

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide (PubChem CID 164903410) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide
• PubChem CID: 164903410
• Molecular Formula: C25H31N9O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.25
• IUPAC Name: 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)NCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C25H31N9O3/c1-5-33-20(12-15(3)30-33)23(36)27-10-7-11-32-19-9-8-17(22(26)35)14-18(19)28-25(32)29-24(37)21-13-16(4)31-34(21)6-2/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)
• InChIKey: HOQKJVIOYBACFZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 154.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide (CID 164903410) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)NCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide?

The InChIKey is HOQKJVIOYBACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-5-33-20(12-15(3)30-33)23(36)27-10-7-11-32-19-9-8-17(22(26)35)14-18(19)28-25(32)29-24(37)21-13-16(4)31-34(21)6-2/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37).

What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide?

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 164903410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).