N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide

C27H24N7O2+ — CID 21025171

About N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide

N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide (PubChem CID 21025171) has the molecular formula C27H24N7O2+ and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide
• PubChem CID: 21025171
• Molecular Formula: C27H24N7O2+
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.20
• IUPAC Name: N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide
• SMILES: CC1=CC(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)N=[N+]1C
• InChI: InChI=1S/C27H23N7O2/c1-17-13-23(32-33(17)3)27(35)31-24-16-34-26(18(24)2)25(19(14-28)15-29-34)30-20-9-11-22(12-10-20)36-21-7-5-4-6-8-21/h4-13,15-16,23H,1-3H3,(H-,29,30,31,35)/p+1
• InChIKey: ZUUPGSKYRXGMSG-UHFFFAOYSA-O
• XLogP: 5.37
• TPSA: 106.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide?

The IUPAC name of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide (CID 21025171) is N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide.

What is the SMILES notation for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide?

The canonical SMILES for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide is CC1=CC(C(=O)Nc2cn3ncc(C#N)c(Nc4ccc(Oc5ccccc5)cc4)c3c2C)N=[N+]1C.

What is the InChIKey of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide?

The InChIKey is ZUUPGSKYRXGMSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23N7O2/c1-17-13-23(32-33(17)3)27(35)31-24-16-34-26(18(24)2)25(19(14-28)15-29-34)30-20-9-11-22(12-10-20)36-21-7-5-4-6-8-21/h4-13,15-16,23H,1-3H3,(H-,29,30,31,35)/p+1.

What are the key properties of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide?

N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide has a molecular weight of 478.54 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide is sourced from PubChem (CID 21025171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).