2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

C21H18ClF3N4O4 — CID 19531914

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (PubChem CID 19531914) has the molecular formula C21H18ClF3N4O4 and a molecular weight of 482.85 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
• PubChem CID: 19531914
• Molecular Formula: C21H18ClF3N4O4
• Molecular Weight: 482.85 g/mol
• Exact Mass: 482.10
• IUPAC Name: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Cl)c3C)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C21H18ClF3N4O4/c1-11-5-4-6-16(7-11)33-17-9-14(8-15(10-17)29(31)32)26-20(30)13(3)28-12(2)18(22)19(27-28)21(23,24)25/h4-10,13H,1-3H3,(H,26,30)
• InChIKey: NJGIORDJZUWSEL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.85
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide (CID 19531914) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide.

What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide is Cc1cccc(Oc2cc(NC(=O)C(C)n3nc(C(F)(F)F)c(Cl)c3C)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

The InChIKey is NJGIORDJZUWSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4/c1-11-5-4-6-16(7-11)33-17-9-14(8-15(10-17)29(31)32)26-20(30)13(3)28-12(2)18(22)19(27-28)21(23,24)25/h4-10,13H,1-3H3,(H,26,30).

What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide?

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide has a molecular weight of 482.85 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide is sourced from PubChem (CID 19531914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).