ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C21H27N11O6 — CID 19271619

About ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19271619) has the molecular formula C21H27N11O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19271619
• Molecular Formula: C21H27N11O6
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.21
• IUPAC Name: ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(Cn4cnc([N+](=O)[O-])n4)n3)c(C)n2)CC1
• InChI: InChI=1S/C21H27N11O6/c1-4-38-21(35)28-9-7-27(8-10-28)19(34)15(3)31-11-17(14(2)24-31)23-18(33)16-5-6-29(25-16)13-30-12-22-20(26-30)32(36)37/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,23,33)
• InChIKey: OKAUDNITAQDQCL-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 188.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19271619) is ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(Cn4cnc([N+](=O)[O-])n4)n3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is OKAUDNITAQDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N11O6/c1-4-38-21(35)28-9-7-27(8-10-28)19(34)15(3)31-11-17(14(2)24-31)23-18(33)16-5-6-29(25-16)13-30-12-22-20(26-30)32(36)37/h5-6,11-12,15H,4,7-10,13H2,1-3H3,(H,23,33).

What are the key properties of ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-methyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19271619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).