[1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium

C30H30N16O4+2 — CID 90868855

About [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium

[1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium (PubChem CID 90868855) has the molecular formula C30H30N16O4+2 and a molecular weight of 678.68 g/mol. Its IUPAC name is [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium.

Molecular Properties

• Compound Name: [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium
• PubChem CID: 90868855
• Molecular Formula: C30H30N16O4+2
• Molecular Weight: 678.68 g/mol
• Exact Mass: 678.26
• IUPAC Name: [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium
• SMILES: COC(=O)c1cnn(C)c1[N+]1=Nc2c(nn(-c3nc(-n4nc(C)c(/N=[N+](\C)c5c(C(=O)OC)cnn5C)c4C)c(C#N)c(C)c3C#N)c2N)C1
• InChI: InChI=1S/C30H29N16O4/c1-14-17(9-31)25(45-16(3)22(15(2)37-45)39-43(6)27-19(29(47)49-7)11-34-41(27)4)36-26(18(14)10-32)46-24(33)23-21(38-46)13-44(40-23)28-20(30(48)50-8)12-35-42(28)5/h11-12,33H,13H2,1-8H3/q+1/p+1
• InChIKey: BUELSKQJZFGLEP-UHFFFAOYSA-O
• XLogP: 2.74
• TPSA: 241.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium?

The IUPAC name of [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium (CID 90868855) is [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium.

What is the SMILES notation for [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium?

The canonical SMILES for [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium is COC(=O)c1cnn(C)c1[N+]1=Nc2c(nn(-c3nc(-n4nc(C)c(/N=[N+](\C)c5c(C(=O)OC)cnn5C)c4C)c(C#N)c(C)c3C#N)c2N)C1.

What is the InChIKey of [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium?

The InChIKey is BUELSKQJZFGLEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29N16O4/c1-14-17(9-31)25(45-16(3)22(15(2)37-45)39-43(6)27-19(29(47)49-7)11-34-41(27)4)36-26(18(14)10-32)46-24(33)23-21(38-46)13-44(40-23)28-20(30(48)50-8)12-35-42(28)5/h11-12,33H,13H2,1-8H3/q+1/p+1.

What are the key properties of [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium?

[1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium has a molecular weight of 678.68 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[3-amino-5-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-6H-pyrazolo[4,3-c]pyrazol-5-ium-2-yl]-3,5-dicyano-4-methyl-2-pyridinyl]-3,5-dimethylpyrazol-4-yl]imino-(4-methoxycarbonyl-1-methylpyrazol-5-yl)-methylazanium is sourced from PubChem (CID 90868855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).