4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one

C23H20Cl2N6O4 — CID 174223216

About 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one

4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 174223216) has the molecular formula C23H20Cl2N6O4 and a molecular weight of 515.36 g/mol. Its IUPAC name is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

• Compound Name: 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• PubChem CID: 174223216
• Molecular Formula: C23H20Cl2N6O4
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.09
• IUPAC Name: 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one
• SMILES: CC#CC(=O)N1CCC(n2nc(C#Cc3c(Cl)c(OC)cc(OC)c3Cl)c3c(N)n[nH]c(=O)c32)C1
• InChI: InChI=1S/C23H20Cl2N6O4/c1-4-5-17(32)30-9-8-12(11-30)31-21-18(22(26)27-28-23(21)33)14(29-31)7-6-13-19(24)15(34-2)10-16(35-3)20(13)25/h10,12H,8-9,11H2,1-3H3,(H2,26,27)(H,28,33)
• InChIKey: QQUJRHPRYDIZTA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The IUPAC name of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 174223216) is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one.

What is the SMILES notation for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The canonical SMILES for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one is CC#CC(=O)N1CCC(n2nc(C#Cc3c(Cl)c(OC)cc(OC)c3Cl)c3c(N)n[nH]c(=O)c32)C1.

What is the InChIKey of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

The InChIKey is QQUJRHPRYDIZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O4/c1-4-5-17(32)30-9-8-12(11-30)31-21-18(22(26)27-28-23(21)33)14(29-31)7-6-13-19(24)15(34-2)10-16(35-3)20(13)25/h10,12H,8-9,11H2,1-3H3,(H2,26,27)(H,28,33).

What are the key properties of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one?

4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 515.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 174223216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).