2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid

C19H13ClF3N3O7 — CID 19932404

About 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid

2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid (PubChem CID 19932404) has the molecular formula C19H13ClF3N3O7 and a molecular weight of 487.77 g/mol. Its IUPAC name is 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid
• PubChem CID: 19932404
• Molecular Formula: C19H13ClF3N3O7
• Molecular Weight: 487.77 g/mol
• Exact Mass: 487.04
• IUPAC Name: 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid
• SMILES: Cn1nc(Oc2ccc([N+](=O)[O-])c(Oc3ccccc3OCC(=O)O)c2)c(Cl)c1C(F)(F)F
• InChI: InChI=1S/C19H13ClF3N3O7/c1-25-17(19(21,22)23)16(20)18(24-25)32-10-6-7-11(26(29)30)14(8-10)33-13-5-3-2-4-12(13)31-9-15(27)28/h2-8H,9H2,1H3,(H,27,28)
• InChIKey: BEWWTQYBNFUHKW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 125.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?

The IUPAC name of 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid (CID 19932404) is 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(Oc3ccccc3OCC(=O)O)c2)c(Cl)c1C(F)(F)F.

What is the InChIKey of 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?

The InChIKey is BEWWTQYBNFUHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O7/c1-25-17(19(21,22)23)16(20)18(24-25)32-10-6-7-11(26(29)30)14(8-10)33-13-5-3-2-4-12(13)31-9-15(27)28/h2-8H,9H2,1H3,(H,27,28).

What are the key properties of 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid?

2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid has a molecular weight of 487.77 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid is sourced from PubChem (CID 19932404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).