5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

C27H32N10O3 — CID 89202125

About 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile

5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (PubChem CID 89202125) has the molecular formula C27H32N10O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
• PubChem CID: 89202125
• Molecular Formula: C27H32N10O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile
• SMILES: COCCCNc1nc(NCCCOC)c(/N=N/c2nn(-c3ccc(C(=O)CN)cc3)cc2C#N)c(C)c1C#N
• InChI: InChI=1S/C27H32N10O3/c1-18-22(15-29)26(31-10-4-12-39-2)33-27(32-11-5-13-40-3)24(18)34-35-25-20(14-28)17-37(36-25)21-8-6-19(7-9-21)23(38)16-30/h6-9,17H,4-5,10-13,16,30H2,1-3H3,(H2,31,32,33)/b35-34+
• InChIKey: XMVMMVDJDBWRBQ-XAHDOWKMSA-N
• XLogP: 3.77
• TPSA: 188.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?

The IUPAC name of 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile (CID 89202125) is 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile.

What is the SMILES notation for 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?

The canonical SMILES for 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is COCCCNc1nc(NCCCOC)c(/N=N/c2nn(-c3ccc(C(=O)CN)cc3)cc2C#N)c(C)c1C#N.

What is the InChIKey of 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?

The InChIKey is XMVMMVDJDBWRBQ-XAHDOWKMSA-N. The full InChI is InChI=1S/C27H32N10O3/c1-18-22(15-29)26(31-10-4-12-39-2)33-27(32-11-5-13-40-3)24(18)34-35-25-20(14-28)17-37(36-25)21-8-6-19(7-9-21)23(38)16-30/h6-9,17H,4-5,10-13,16,30H2,1-3H3,(H2,31,32,33)/b35-34+.

What are the key properties of 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile?

5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile has a molecular weight of 544.62 g/mol, XLogP of 3.77, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-(2-aminoacetyl)phenyl]-4-cyanopyrazol-3-yl]diazenyl]-2,6-bis(3-methoxypropylamino)-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 89202125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).