methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H22N4O7 — CID 55319513

About methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55319513) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 55319513
• Molecular Formula: C18H22N4O7
• Molecular Weight: 406.40 g/mol
• Exact Mass: 406.15
• IUPAC Name: methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C
• InChI: InChI=1S/C18H22N4O7/c1-8-14(18(25)28-6)9(2)19-15(8)17(24)12(5)29-13(23)7-21-11(4)16(22(26)27)10(3)20-21/h12,19H,7H2,1-6H3
• InChIKey: PWGZSQKHJHNFPM-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 146.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.40
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55319513) is methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1C.

What is the InChIKey of methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is PWGZSQKHJHNFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7/c1-8-14(18(25)28-6)9(2)19-15(8)17(24)12(5)29-13(23)7-21-11(4)16(22(26)27)10(3)20-21/h12,19H,7H2,1-6H3.

What are the key properties of methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55319513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).