N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C21H16BrFN6O4 — CID 19392669

About N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19392669) has the molecular formula C21H16BrFN6O4 and a molecular weight of 515.30 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19392669
• Molecular Formula: C21H16BrFN6O4
• Molecular Weight: 515.30 g/mol
• Exact Mass: 514.04
• IUPAC Name: N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccn(COc2ccccc2[N+](=O)[O-])n1
• InChI: InChI=1S/C21H16BrFN6O4/c22-16-12-28(11-14-5-7-15(23)8-6-14)26-20(16)24-21(30)17-9-10-27(25-17)13-33-19-4-2-1-3-18(19)29(31)32/h1-10,12H,11,13H2,(H,24,26,30)
• InChIKey: ZBNABLWIZSDWOI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.30
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19392669) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1ccn(COc2ccccc2[N+](=O)[O-])n1.

What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is ZBNABLWIZSDWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN6O4/c22-16-12-28(11-14-5-7-15(23)8-6-14)26-20(16)24-21(30)17-9-10-27(25-17)13-33-19-4-2-1-3-18(19)29(31)32/h1-10,12H,11,13H2,(H,24,26,30).

What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 515.30 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19392669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).