3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

C23H21ClN6O2 — CID 122322151

About 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 122322151) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 122322151
• Molecular Formula: C23H21ClN6O2
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.14
• IUPAC Name: 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Nc2cc(N(C)C)cnn2)cc1
• InChI: InChI=1S/C23H21ClN6O2/c1-14-21(22(29-32-14)18-6-4-5-7-19(18)24)23(31)27-16-10-8-15(9-11-16)26-20-12-17(30(2)3)13-25-28-20/h4-13H,1-3H3,(H,26,28)(H,27,31)
• InChIKey: XGNNBRNIPOKOAJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 96.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 122322151) is 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Nc2cc(N(C)C)cnn2)cc1.

What is the InChIKey of 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is XGNNBRNIPOKOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c1-14-21(22(29-32-14)18-6-4-5-7-19(18)24)23(31)27-16-10-8-15(9-11-16)26-20-12-17(30(2)3)13-25-28-20/h4-13H,1-3H3,(H,26,28)(H,27,31).

What are the key properties of 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 122322151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).