6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one

C21H16Cl2F3N7O3 — CID 129066755

About 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one

6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129066755) has the molecular formula C21H16Cl2F3N7O3 and a molecular weight of 542.31 g/mol. Its IUPAC name is 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one
• PubChem CID: 129066755
• Molecular Formula: C21H16Cl2F3N7O3
• Molecular Weight: 542.31 g/mol
• Exact Mass: 541.06
• IUPAC Name: 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one
• SMILES: COc1cc(OC)c(Cl)c(-n2nc(-c3nc(-c4cn(C)nc4C(F)(F)F)cnc3N)ccc2=O)c1Cl
• InChI: InChI=1S/C21H16Cl2F3N7O3/c1-32-8-9(19(31-32)21(24,25)26)11-7-28-20(27)17(29-11)10-4-5-14(34)33(30-10)18-15(22)12(35-2)6-13(36-3)16(18)23/h4-8H,1-3H3,(H2,27,28)
• InChIKey: BVBQWWHKISLHNA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.31
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one?

The IUPAC name of 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one (CID 129066755) is 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one.

What is the SMILES notation for 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one?

The canonical SMILES for 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one is COc1cc(OC)c(Cl)c(-n2nc(-c3nc(-c4cn(C)nc4C(F)(F)F)cnc3N)ccc2=O)c1Cl.

What is the InChIKey of 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one?

The InChIKey is BVBQWWHKISLHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N7O3/c1-32-8-9(19(31-32)21(24,25)26)11-7-28-20(27)17(29-11)10-4-5-14(34)33(30-10)18-15(22)12(35-2)6-13(36-3)16(18)23/h4-8H,1-3H3,(H2,27,28).

What are the key properties of 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one?

6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 542.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-amino-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129066755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).