1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea

C23H26N4O3 — CID 42954742

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea (PubChem CID 42954742) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
• PubChem CID: 42954742
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea
• SMILES: Cc1ccc(-n2ncc(C(C)NC(=O)NCc3ccc4c(c3)OCCO4)c2C)cc1
• InChI: InChI=1S/C23H26N4O3/c1-15-4-7-19(8-5-15)27-17(3)20(14-25-27)16(2)26-23(28)24-13-18-6-9-21-22(12-18)30-11-10-29-21/h4-9,12,14,16H,10-11,13H2,1-3H3,(H2,24,26,28)
• InChIKey: YPRJDQGPRMXZKW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea (CID 42954742) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea is Cc1ccc(-n2ncc(C(C)NC(=O)NCc3ccc4c(c3)OCCO4)c2C)cc1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?

The InChIKey is YPRJDQGPRMXZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-15-4-7-19(8-5-15)27-17(3)20(14-25-27)16(2)26-23(28)24-13-18-6-9-21-22(12-18)30-11-10-29-21/h4-9,12,14,16H,10-11,13H2,1-3H3,(H2,24,26,28).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea?

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea has a molecular weight of 406.49 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethyl]urea is sourced from PubChem (CID 42954742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).