[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

C25H27N5O4 — CID 39605922

About [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 39605922) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
• PubChem CID: 39605922
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
• SMILES: CCCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1=O
• InChI: InChI=1S/C25H27N5O4/c1-4-5-13-30-23(32)12-11-21(28-30)25(33)34-16-22(31)27-24-20(14-26)17(2)18(3)29(24)15-19-9-7-6-8-10-19/h6-12H,4-5,13,15-16H2,1-3H3,(H,27,31)
• InChIKey: DVGUUTQKJFXXAT-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?

The IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (CID 39605922) is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.

What is the SMILES notation for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?

The canonical SMILES for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)ccc1=O.

What is the InChIKey of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?

The InChIKey is DVGUUTQKJFXXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-5-13-30-23(32)12-11-21(28-30)25(33)34-16-22(31)27-24-20(14-26)17(2)18(3)29(24)15-19-9-7-6-8-10-19/h6-12H,4-5,13,15-16H2,1-3H3,(H,27,31).

What are the key properties of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 39605922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).