3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide

C21H17N7O2S — CID 121037001

About 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide

3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 121037001) has the molecular formula C21H17N7O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 121037001
• Molecular Formula: C21H17N7O2S
• Molecular Weight: 431.48 g/mol
• Exact Mass: 431.12
• IUPAC Name: 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide
• SMILES: COc1nn(C)cc1C(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1
• InChI: InChI=1S/C21H17N7O2S/c1-27-12-15(21(26-27)30-2)20(29)22-14-7-5-13(6-8-14)16-9-10-18-23-24-19(28(18)25-16)17-4-3-11-31-17/h3-12H,1-2H3,(H,22,29)
• InChIKey: XWAIILFPZBVQPT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 99.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide (CID 121037001) is 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide is COc1nn(C)cc1C(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1.

What is the InChIKey of 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide?

The InChIKey is XWAIILFPZBVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2S/c1-27-12-15(21(26-27)30-2)20(29)22-14-7-5-13(6-8-14)16-9-10-18-23-24-19(28(18)25-16)17-4-3-11-31-17/h3-12H,1-2H3,(H,22,29).

What are the key properties of 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide?

3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121037001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).