N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C20H24N10O3 — CID 19265700

About N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265700) has the molecular formula C20H24N10O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19265700
• Molecular Formula: C20H24N10O3
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.20
• IUPAC Name: N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: CCN(CC)CCn1c(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)nc2ccccc21
• InChI: InChI=1S/C20H24N10O3/c1-3-26(4-2)11-12-29-17-8-6-5-7-15(17)22-20(29)23-18(31)16-9-10-27(24-16)14-28-13-21-19(25-28)30(32)33/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,23,31)
• InChIKey: ZRLAVHJMCQNOHJ-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 141.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265700) is N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is CCN(CC)CCn1c(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)nc2ccccc21.

What is the InChIKey of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is ZRLAVHJMCQNOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N10O3/c1-3-26(4-2)11-12-29-17-8-6-5-7-15(17)22-20(29)23-18(31)16-9-10-27(24-16)14-28-13-21-19(25-28)30(32)33/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,23,31).

What are the key properties of N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).