1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea

C22H21N7O — CID 16839226

About 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea

1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea (PubChem CID 16839226) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea
• PubChem CID: 16839226
• Molecular Formula: C22H21N7O
• Molecular Weight: 399.46 g/mol
• Exact Mass: 399.18
• IUPAC Name: 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea
• SMILES: Cc1ccc(C)c(NC(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)c1
• InChI: InChI=1S/C22H21N7O/c1-15-4-5-16(2)19(14-15)26-22(30)25-18-8-6-17(7-9-18)24-20-10-11-21(28-27-20)29-13-3-12-23-29/h3-14H,1-2H3,(H,24,27)(H2,25,26,30)
• InChIKey: TUROZZHZVSFURF-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.46
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea?

The IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea (CID 16839226) is 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea?

The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea is Cc1ccc(C)c(NC(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)c1.

What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea?

The InChIKey is TUROZZHZVSFURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-15-4-5-16(2)19(14-15)26-22(30)25-18-8-6-17(7-9-18)24-20-10-11-21(28-27-20)29-13-3-12-23-29/h3-14H,1-2H3,(H,24,27)(H2,25,26,30).

What are the key properties of 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea?

1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea has a molecular weight of 399.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-3-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]urea is sourced from PubChem (CID 16839226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).