N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C17H14BrN9O4 — CID 19271579

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19271579) has the molecular formula C17H14BrN9O4 and a molecular weight of 488.26 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19271579
• Molecular Formula: C17H14BrN9O4
• Molecular Weight: 488.26 g/mol
• Exact Mass: 487.04
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
• InChI: InChI=1S/C17H14BrN9O4/c18-12-1-3-14(4-2-12)31-11-25-8-13(7-20-25)21-16(28)15-5-6-24(22-15)10-26-9-19-17(23-26)27(29)30/h1-9H,10-11H2,(H,21,28)
• InChIKey: JXQYCIJVYHADBG-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 147.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.26
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19271579) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.

What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is JXQYCIJVYHADBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN9O4/c18-12-1-3-14(4-2-12)31-11-25-8-13(7-20-25)21-16(28)15-5-6-24(22-15)10-26-9-19-17(23-26)27(29)30/h1-9H,10-11H2,(H,21,28).

What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 488.26 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).