1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane

C33H44N6O5 — CID 22890398

About 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane

1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane (PubChem CID 22890398) has the molecular formula C33H44N6O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane.

Molecular Properties

• Compound Name: 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane
• PubChem CID: 22890398
• Molecular Formula: C33H44N6O5
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.34
• IUPAC Name: 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane
• SMILES: COc1cc(-c2cc(CN3CCCN(Cc4cc(-c5cc(OC)c(OC)c(OC)c5)n(C)n4)CC3)nn2C)cc(OC)c1C
• InChI: InChI=1S/C33H44N6O5/c1-22-29(40-4)14-23(15-30(22)41-5)27-18-25(34-36(27)2)20-38-10-9-11-39(13-12-38)21-26-19-28(37(3)35-26)24-16-31(42-6)33(44-8)32(17-24)43-7/h14-19H,9-13,20-21H2,1-8H3
• InChIKey: WFADUBUUCCANMC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 88.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?

The IUPAC name of 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane (CID 22890398) is 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane.

What is the SMILES notation for 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?

The canonical SMILES for 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane is COc1cc(-c2cc(CN3CCCN(Cc4cc(-c5cc(OC)c(OC)c(OC)c5)n(C)n4)CC3)nn2C)cc(OC)c1C.

What is the InChIKey of 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?

The InChIKey is WFADUBUUCCANMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O5/c1-22-29(40-4)14-23(15-30(22)41-5)27-18-25(34-36(27)2)20-38-10-9-11-39(13-12-38)21-26-19-28(37(3)35-26)24-16-31(42-6)33(44-8)32(17-24)43-7/h14-19H,9-13,20-21H2,1-8H3.

What are the key properties of 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane?

1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane has a molecular weight of 604.75 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(3,5-dimethoxy-4-methylphenyl)-1-methylpyrazol-3-yl]methyl]-4-[[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 22890398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).