3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide

C24H25N5O3 — CID 31789974

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 31789974) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide
• PubChem CID: 31789974
• Molecular Formula: C24H25N5O3
• Molecular Weight: 431.50 g/mol
• Exact Mass: 431.20
• IUPAC Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide
• SMILES: Cc1nc2ccccc2n1CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C24H25N5O3/c1-16-26-19-6-3-4-7-20(19)29(16)11-10-25-24(30)18-15-28(2)27-23(18)17-8-9-21-22(14-17)32-13-5-12-31-21/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,25,30)
• InChIKey: SULPDLSSDKHXRD-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.50
LogP ≤ 5	3.34
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)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide?

The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide (CID 31789974) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide.

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

The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide is Cc1nc2ccccc2n1CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2.

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

The InChIKey is SULPDLSSDKHXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16-26-19-6-3-4-7-20(19)29(16)11-10-25-24(30)18-15-28(2)27-23(18)17-8-9-21-22(14-17)32-13-5-12-31-21/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,25,30).

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 3.34, 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)-1-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 31789974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).