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

C14H15N9O5 — CID 19271569

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

methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 19271569) has the molecular formula C14H15N9O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
• PubChem CID: 19271569
• Molecular Formula: C14H15N9O5
• Molecular Weight: 389.33 g/mol
• Exact Mass: 389.12
• IUPAC Name: methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
• SMILES: CCn1cc(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)c(C(=O)OC)n1
• InChI: InChI=1S/C14H15N9O5/c1-3-20-6-10(11(18-20)13(25)28-2)16-12(24)9-4-5-21(17-9)8-22-7-15-14(19-22)23(26)27/h4-7H,3,8H2,1-2H3,(H,16,24)
• InChIKey: NKZSKFQUAQXACF-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 164.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.33
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate (CID 19271569) is methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate.

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

The canonical SMILES for methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)c(C(=O)OC)n1.

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

The InChIKey is NKZSKFQUAQXACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N9O5/c1-3-20-6-10(11(18-20)13(25)28-2)16-12(24)9-4-5-21(17-9)8-22-7-15-14(19-22)23(26)27/h4-7H,3,8H2,1-2H3,(H,16,24).

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

methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 389.33 g/mol, XLogP of 0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19271569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).