2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide

C22H20F2N4O5 — CID 19530353

About 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide

2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19530353) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19530353
• Molecular Formula: C22H20F2N4O5
• Molecular Weight: 458.42 g/mol
• Exact Mass: 458.14
• IUPAC Name: 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide
• SMILES: COc1ccccc1Oc1cc(NC(=O)Cn2nc(C3CC3)cc2C(F)F)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H20F2N4O5/c1-32-19-4-2-3-5-20(19)33-16-9-14(8-15(10-16)28(30)31)25-21(29)12-27-18(22(23)24)11-17(26-27)13-6-7-13/h2-5,8-11,13,22H,6-7,12H2,1H3,(H,25,29)
• InChIKey: PKHSXJLNHWNZRZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 108.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.42
LogP ≤ 5	5.05
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-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide (CID 19530353) is 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide.

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

The canonical SMILES for 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide is COc1ccccc1Oc1cc(NC(=O)Cn2nc(C3CC3)cc2C(F)F)cc([N+](=O)[O-])c1.

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

The InChIKey is PKHSXJLNHWNZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c1-32-19-4-2-3-5-20(19)33-16-9-14(8-15(10-16)28(30)31)25-21(29)12-27-18(22(23)24)11-17(26-27)13-6-7-13/h2-5,8-11,13,22H,6-7,12H2,1H3,(H,25,29).

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

2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 458.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19530353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).