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

C25H23ClN6O2 — CID 122354878

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

3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 122354878) has the molecular formula C25H23ClN6O2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 122354878
• Molecular Formula: C25H23ClN6O2
• Molecular Weight: 474.95 g/mol
• Exact Mass: 474.16
• IUPAC Name: 3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1
• InChI: InChI=1S/C25H23ClN6O2/c1-16-23(24(31-34-16)20-6-2-3-7-21(20)26)25(33)29-18-10-8-17(9-11-18)28-22-14-19(15-27-30-22)32-12-4-5-13-32/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,28,30)(H,29,33)
• InChIKey: HYNJCKLLWNGYMS-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 96.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.95
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide (CID 122354878) is 3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide.

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

The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Nc2cc(N3CCCC3)cnn2)cc1.

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

The InChIKey is HYNJCKLLWNGYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O2/c1-16-23(24(31-34-16)20-6-2-3-7-21(20)26)25(33)29-18-10-8-17(9-11-18)28-22-14-19(15-27-30-22)32-12-4-5-13-32/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,28,30)(H,29,33).

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

3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 474.95 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 122354878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).