3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide

C27H29N7O4 — CID 122355098

About 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide (PubChem CID 122355098) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide
• PubChem CID: 122355098
• Molecular Formula: C27H29N7O4
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.23
• IUPAC Name: 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide
• SMILES: COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Nc4cc(N5CCOCC5)cnn4)cc3)n(C)n2)c1
• InChI: InChI=1S/C27H29N7O4/c1-33-24(16-23(32-33)22-15-21(36-2)8-9-25(22)37-3)27(35)30-19-6-4-18(5-7-19)29-26-14-20(17-28-31-26)34-10-12-38-13-11-34/h4-9,14-17H,10-13H2,1-3H3,(H,29,31)(H,30,35)
• InChIKey: FSUUZCZKHCISMA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 115.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide (CID 122355098) is 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(Nc4cc(N5CCOCC5)cnn4)cc3)n(C)n2)c1.

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

The InChIKey is FSUUZCZKHCISMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-33-24(16-23(32-33)22-15-21(36-2)8-9-25(22)37-3)27(35)30-19-6-4-18(5-7-19)29-26-14-20(17-28-31-26)34-10-12-38-13-11-34/h4-9,14-17H,10-13H2,1-3H3,(H,29,31)(H,30,35).

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

3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122355098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).