3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide

C25H25N5O3 — CID 46653896

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 46653896) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 46653896
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
• SMILES: CC(NC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2)c1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C25H25N5O3/c1-17(18-4-7-20(8-5-18)30-11-10-26-16-30)27-25(31)21-15-29(2)28-24(21)19-6-9-22-23(14-19)33-13-3-12-32-22/h4-11,14-17H,3,12-13H2,1-2H3,(H,27,31)
• InChIKey: KJBDSNONYGKSIH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide (CID 46653896) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide is CC(NC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2)c1ccc(-n2ccnc2)cc1.

What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is KJBDSNONYGKSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-17(18-4-7-20(8-5-18)30-11-10-26-16-30)27-25(31)21-15-29(2)28-24(21)19-6-9-22-23(14-19)33-13-3-12-32-22/h4-11,14-17H,3,12-13H2,1-2H3,(H,27,31).

What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide?

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(4-imidazol-1-ylphenyl)ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 46653896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).