2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide

C20H17BrF2N4O5 — CID 19520052

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19520052) has the molecular formula C20H17BrF2N4O5 and a molecular weight of 511.28 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19520052
• Molecular Formula: C20H17BrF2N4O5
• Molecular Weight: 511.28 g/mol
• Exact Mass: 510.04
• IUPAC Name: 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
• SMILES: COc1ccc(Oc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C20H17BrF2N4O5/c1-11-18(21)19(20(22)23)25-26(11)10-17(28)24-12-7-13(27(29)30)9-16(8-12)32-15-5-3-14(31-2)4-6-15/h3-9,20H,10H2,1-2H3,(H,24,28)
• InChIKey: AYFOGQKOYGIVCV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.28
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide (CID 19520052) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide.

What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide?

The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide is COc1ccc(Oc2cc(NC(=O)Cn3nc(C(F)F)c(Br)c3C)cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide?

The InChIKey is AYFOGQKOYGIVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O5/c1-11-18(21)19(20(22)23)25-26(11)10-17(28)24-12-7-13(27(29)30)9-16(8-12)32-15-5-3-14(31-2)4-6-15/h3-9,20H,10H2,1-2H3,(H,24,28).

What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide?

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 511.28 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19520052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).