1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea

C26H28N6O3 — CID 71459748

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea (PubChem CID 71459748) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea
• PubChem CID: 71459748
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)[nH]n2)cc1
• InChI: InChI=1S/C26H28N6O3/c1-16-5-8-18(9-6-16)32-24(15-22(31-32)26(2,3)4)28-25(33)27-23-14-19(29-30-23)17-7-10-20-21(13-17)35-12-11-34-20/h5-10,13-15H,11-12H2,1-4H3,(H3,27,28,29,30,33)
• InChIKey: QZVGOAWZCDAAFB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea (CID 71459748) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(-c3ccc4c(c3)OCCO4)[nH]n2)cc1.

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

The InChIKey is QZVGOAWZCDAAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-5-8-18(9-6-16)32-24(15-22(31-32)26(2,3)4)28-25(33)27-23-14-19(29-30-23)17-7-10-20-21(13-17)35-12-11-34-20/h5-10,13-15H,11-12H2,1-4H3,(H3,27,28,29,30,33).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea has a molecular weight of 472.55 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 71459748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).