2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

C19H14ClF3N4O4 — CID 19521161

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (PubChem CID 19521161) has the molecular formula C19H14ClF3N4O4 and a molecular weight of 454.79 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
• PubChem CID: 19521161
• Molecular Formula: C19H14ClF3N4O4
• Molecular Weight: 454.79 g/mol
• Exact Mass: 454.07
• IUPAC Name: 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
• SMILES: Cc1nn(CC(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)cc1Cl
• InChI: InChI=1S/C19H14ClF3N4O4/c1-11-17(20)9-26(25-11)10-18(28)24-13-6-14(27(29)30)8-16(7-13)31-15-4-2-3-12(5-15)19(21,22)23/h2-9H,10H2,1H3,(H,24,28)
• InChIKey: QZEVLVYFWYPQAW-UHFFFAOYSA-N
• XLogP: 5.20
• 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	454.79
LogP ≤ 5	5.20
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-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide?

The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide (CID 19521161) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is Cc1nn(CC(=O)Nc2cc(Oc3cccc(C(F)(F)F)c3)cc([N+](=O)[O-])c2)cc1Cl.

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

The InChIKey is QZEVLVYFWYPQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O4/c1-11-17(20)9-26(25-11)10-18(28)24-13-6-14(27(29)30)8-16(7-13)31-15-4-2-3-12(5-15)19(21,22)23/h2-9H,10H2,1H3,(H,24,28).

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

2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide has a molecular weight of 454.79 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 19521161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).