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

C19H21ClF3N3O6 — CID 70375033

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

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid (PubChem CID 70375033) has the molecular formula C19H21ClF3N3O6 and a molecular weight of 479.84 g/mol. Its IUPAC name is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid.

Molecular Properties

• Compound Name: 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid
• PubChem CID: 70375033
• Molecular Formula: C19H21ClF3N3O6
• Molecular Weight: 479.84 g/mol
• Exact Mass: 479.11
• IUPAC Name: 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid
• SMILES: CCCCCC(C)(Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C19H21ClF3N3O6/c1-4-5-6-9-18(2,17(27)28)32-13-10-11(7-8-12(13)26(29)30)31-16-14(20)15(19(21,22)23)25(3)24-16/h7-8,10H,4-6,9H2,1-3H3,(H,27,28)
• InChIKey: RYORVQGUFGPTDQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 116.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.84
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid?

The IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid (CID 70375033) is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid.

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

The canonical SMILES for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid is CCCCCC(C)(Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-])C(=O)O.

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

The InChIKey is RYORVQGUFGPTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O6/c1-4-5-6-9-18(2,17(27)28)32-13-10-11(7-8-12(13)26(29)30)31-16-14(20)15(19(21,22)23)25(3)24-16/h7-8,10H,4-6,9H2,1-3H3,(H,27,28).

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

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid has a molecular weight of 479.84 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid is sourced from PubChem (CID 70375033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).