[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C26H25ClN4O3 — CID 55305508

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305508) has the molecular formula C26H25ClN4O3 and a molecular weight of 476.96 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• PubChem CID: 55305508
• Molecular Formula: C26H25ClN4O3
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.16
• IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)c3cc(C)n(Cc4ccccc4)c3C)n2)n1
• InChI: InChI=1S/C26H25ClN4O3/c1-16-12-18(3)31(29-16)24-11-10-22(27)25(28-24)26(33)34-15-23(32)21-13-17(2)30(19(21)4)14-20-8-6-5-7-9-20/h5-13H,14-15H2,1-4H3
• InChIKey: HSIMPWKCSWHPRW-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 79.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305508) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)c3cc(C)n(Cc4ccccc4)c3C)n2)n1.

What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The InChIKey is HSIMPWKCSWHPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3/c1-16-12-18(3)31(29-16)24-11-10-22(27)25(28-24)26(33)34-15-23(32)21-13-17(2)30(19(21)4)14-20-8-6-5-7-9-20/h5-13H,14-15H2,1-4H3.

What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).