3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

C39H28N8O6 — CID 162659217

About 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (PubChem CID 162659217) has the molecular formula C39H28N8O6 and a molecular weight of 704.70 g/mol. Its IUPAC name is 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
• PubChem CID: 162659217
• Molecular Formula: C39H28N8O6
• Molecular Weight: 704.70 g/mol
• Exact Mass: 704.21
• IUPAC Name: 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
• SMILES: N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1OCCCOc1ccccc1C1C(C#N)=C(N)n2c(=O)c3ccccc3c(=O)n21
• InChI: InChI=1S/C39H28N8O6/c40-20-28-32(44-36(48)22-10-1-3-12-24(22)38(50)46(44)34(28)42)26-14-5-7-16-30(26)52-18-9-19-53-31-17-8-6-15-27(31)33-29(21-41)35(43)47-39(51)25-13-4-2-11-23(25)37(49)45(33)47/h1-8,10-17,32-33H,9,18-19,42-43H2
• InChIKey: JNZUVRCQYDJMNT-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 206.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.70
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?

The IUPAC name of 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (CID 162659217) is 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.

What is the SMILES notation for 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?

The canonical SMILES for 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1OCCCOc1ccccc1C1C(C#N)=C(N)n2c(=O)c3ccccc3c(=O)n21.

What is the InChIKey of 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?

The InChIKey is JNZUVRCQYDJMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N8O6/c40-20-28-32(44-36(48)22-10-1-3-12-24(22)38(50)46(44)34(28)42)26-14-5-7-16-30(26)52-18-9-19-53-31-17-8-6-15-27(31)33-29(21-41)35(43)47-39(51)25-13-4-2-11-23(25)37(49)45(33)47/h1-8,10-17,32-33H,9,18-19,42-43H2.

What are the key properties of 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?

3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile has a molecular weight of 704.70 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is sourced from PubChem (CID 162659217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).