2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide

C19H14BrF3N4O4 — CID 19537723

About 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide

2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide (PubChem CID 19537723) has the molecular formula C19H14BrF3N4O4 and a molecular weight of 499.24 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
• PubChem CID: 19537723
• Molecular Formula: C19H14BrF3N4O4
• Molecular Weight: 499.24 g/mol
• Exact Mass: 498.02
• IUPAC Name: 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
• SMILES: CC(C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)n1cc(Br)cn1
• InChI: InChI=1S/C19H14BrF3N4O4/c1-11(26-10-13(20)9-24-26)18(28)25-14-6-15(27(29)30)8-17(7-14)31-16-4-2-3-12(5-16)19(21,22)23/h2-11H,1H3,(H,25,28)
• InChIKey: RIQRHGCPKNKFQQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.24
LogP ≤ 5	5.56
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-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide (CID 19537723) is 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide.

What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide is CC(C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)n1cc(Br)cn1.

What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

The InChIKey is RIQRHGCPKNKFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O4/c1-11(26-10-13(20)9-24-26)18(28)25-14-6-15(27(29)30)8-17(7-14)31-16-4-2-3-12(5-16)19(21,22)23/h2-11H,1H3,(H,25,28).

What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide?

2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide has a molecular weight of 499.24 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide is sourced from PubChem (CID 19537723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).