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

C20H16BrF3N4O4 — CID 19551489

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

2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide (PubChem CID 19551489) has the molecular formula C20H16BrF3N4O4 and a molecular weight of 513.27 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide
• PubChem CID: 19551489
• Molecular Formula: C20H16BrF3N4O4
• Molecular Weight: 513.27 g/mol
• Exact Mass: 512.03
• IUPAC Name: 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide
• SMILES: CCC(C(=O)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1)n1cc(Br)cn1
• InChI: InChI=1S/C20H16BrF3N4O4/c1-2-18(27-11-13(21)10-25-27)19(29)26-14-7-15(28(30)31)9-17(8-14)32-16-5-3-4-12(6-16)20(22,23)24/h3-11,18H,2H2,1H3,(H,26,29)
• InChIKey: NMQPUJCOSGSLSL-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.27
LogP ≤ 5	5.95
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]butanamide?

The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide (CID 19551489) is 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide.

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

The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide is CCC(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]butanamide?

The InChIKey is NMQPUJCOSGSLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O4/c1-2-18(27-11-13(21)10-25-27)19(29)26-14-7-15(28(30)31)9-17(8-14)32-16-5-3-4-12(6-16)20(22,23)24/h3-11,18H,2H2,1H3,(H,26,29).

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

2-(4-bromopyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]butanamide has a molecular weight of 513.27 g/mol, XLogP of 5.95, 7 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]butanamide is sourced from PubChem (CID 19551489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).