2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid

C16H14ClF3N4O7 — CID 88616352

IUPAC2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid
SMILESCOCC(=NOCC(=O)O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClF3N4O7/c1-23-14(16(18,19)20)13(17)15(21-23)31-8-3-4-11(24(27)28)9(5-8)10(6-29-2)22-30-7-12(25)26/h3-5H,6-7H2,1-2H3,(H,25,26)
InChIKeyBFNARDLJTRNHBT-UHFFFAOYSA-N
MW466.76 g/mol
LogP3.24
Rot. Bonds9

About 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid

2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid (PubChem CID 88616352) has the molecular formula C16H14ClF3N4O7 and a molecular weight of 466.76 g/mol. Its IUPAC name is 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid
PubChem CID88616352
Molecular FormulaC16H14ClF3N4O7
Molecular Weight466.76 g/mol
Exact Mass466.05
IUPAC Name2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid
SMILESCOCC(=NOCC(=O)O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClF3N4O7/c1-23-14(16(18,19)20)13(17)15(21-23)31-8-3-4-11(24(27)28)9(5-8)10(6-29-2)22-30-7-12(25)26/h3-5H,6-7H2,1-2H3,(H,25,26)
InChIKeyBFNARDLJTRNHBT-UHFFFAOYSA-N
XLogP3.24
TPSA138.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid (CID 88616352) is 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid is COCC(=NOCC(=O)O)c1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid?
The InChIKey is BFNARDLJTRNHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O7/c1-23-14(16(18,19)20)13(17)15(21-23)31-8-3-4-11(24(27)28)9(5-8)10(6-29-2)22-30-7-12(25)26/h3-5H,6-7H2,1-2H3,(H,25,26).
What are the key properties of 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid?
2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid has a molecular weight of 466.76 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]-2-methoxyethylidene]amino]oxyacetic acid is sourced from PubChem (CID 88616352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).