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

C13H9ClF3N3O6 — CID 22159817

IUPAC2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(OCC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O6/c1-19-11(13(15,16)17)10(14)12(18-19)26-6-2-3-7(20(23)24)8(4-6)25-5-9(21)22/h2-4H,5H2,1H3,(H,21,22)
InChIKeyRSPRVFGJAHMOJQ-UHFFFAOYSA-N
MW395.68 g/mol
LogP3.26
Rot. Bonds6

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

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid (PubChem CID 22159817) has the molecular formula C13H9ClF3N3O6 and a molecular weight of 395.68 g/mol. Its IUPAC name is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid
PubChem CID22159817
Molecular FormulaC13H9ClF3N3O6
Molecular Weight395.68 g/mol
Exact Mass395.01
IUPAC Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c(OCC(=O)O)c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H9ClF3N3O6/c1-19-11(13(15,16)17)10(14)12(18-19)26-6-2-3-7(20(23)24)8(4-6)25-5-9(21)22/h2-4H,5H2,1H3,(H,21,22)
InChIKeyRSPRVFGJAHMOJQ-UHFFFAOYSA-N
XLogP3.26
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid?
The IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid (CID 22159817) is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid is Cn1nc(Oc2ccc([N+](=O)[O-])c(OCC(=O)O)c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid?
The InChIKey is RSPRVFGJAHMOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O6/c1-19-11(13(15,16)17)10(14)12(18-19)26-6-2-3-7(20(23)24)8(4-6)25-5-9(21)22/h2-4H,5H2,1H3,(H,21,22).
What are the key properties of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid?
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid has a molecular weight of 395.68 g/mol, XLogP of 3.26, 6 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]acetic acid is sourced from PubChem (CID 22159817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).