ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C20H28BrN7O4 — CID 19537754

About ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19537754) has the molecular formula C20H28BrN7O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19537754
• Molecular Formula: C20H28BrN7O4
• Molecular Weight: 510.39 g/mol
• Exact Mass: 509.14
• IUPAC Name: ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)C(C)n3cc(Br)cn3)c(C)n2)CC1
• InChI: InChI=1S/C20H28BrN7O4/c1-5-32-20(31)26-8-6-25(7-9-26)19(30)15(4)28-12-17(13(2)24-28)23-18(29)14(3)27-11-16(21)10-22-27/h10-12,14-15H,5-9H2,1-4H3,(H,23,29)
• InChIKey: JRURVMBYQMZHEU-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19537754) is ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)C(C)n3cc(Br)cn3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is JRURVMBYQMZHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN7O4/c1-5-32-20(31)26-8-6-25(7-9-26)19(30)15(4)28-12-17(13(2)24-28)23-18(29)14(3)27-11-16(21)10-22-27/h10-12,14-15H,5-9H2,1-4H3,(H,23,29).

What are the key properties of ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 510.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19537754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).