1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

C23H26ClN7O2 — CID 136931405

About 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 136931405) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
• PubChem CID: 136931405
• Molecular Formula: C23H26ClN7O2
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.18
• IUPAC Name: 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
• SMILES: C=C/C(=C\C=C(/C)Cl)NC(=O)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
• InChI: InChI=1S/C23H26ClN7O2/c1-3-17(6-4-15(2)24)26-23(32)29-20-13-25-30-21(20)22-27-18-7-5-16(12-19(18)28-22)14-31-8-10-33-11-9-31/h3-7,12-13H,1,8-11,14H2,2H3,(H,25,30)(H,27,28)(H2,26,29,32)/b15-4+,17-6+
• InChIKey: BWGFYEYLHNMPEX-PGNDCSMCSA-N
• XLogP: 4.12
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?

The IUPAC name of 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (CID 136931405) is 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.

What is the SMILES notation for 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?

The canonical SMILES for 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is C=C/C(=C\C=C(/C)Cl)NC(=O)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.

What is the InChIKey of 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?

The InChIKey is BWGFYEYLHNMPEX-PGNDCSMCSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-3-17(6-4-15(2)24)26-23(32)29-20-13-25-30-21(20)22-27-18-7-5-16(12-19(18)28-22)14-31-8-10-33-11-9-31/h3-7,12-13H,1,8-11,14H2,2H3,(H,25,30)(H,27,28)(H2,26,29,32)/b15-4+,17-6+.

What are the key properties of 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?

1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 467.96 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 136931405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).