propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate

C19H22F2N4O6 — CID 54474600

IUPACpropyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate
SMILESCCCOC(=O)CON=C(C)c1cc(Oc2nn(C)c(C(F)F)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H22F2N4O6/c1-5-8-29-16(26)10-30-23-12(3)14-9-13(6-7-15(14)25(27)28)31-19-11(2)17(18(20)21)24(4)22-19/h6-7,9,18H,5,8,10H2,1-4H3
InChIKeyXKQSUTYFTRHNCH-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.06
Rot. Bonds10

About propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate

propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate (PubChem CID 54474600) has the molecular formula C19H22F2N4O6 and a molecular weight of 440.40 g/mol. Its IUPAC name is propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate.

Molecular Properties

Compound Namepropyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate
PubChem CID54474600
Molecular FormulaC19H22F2N4O6
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Namepropyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate
SMILESCCCOC(=O)CON=C(C)c1cc(Oc2nn(C)c(C(F)F)c2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H22F2N4O6/c1-5-8-29-16(26)10-30-23-12(3)14-9-13(6-7-15(14)25(27)28)31-19-11(2)17(18(20)21)24(4)22-19/h6-7,9,18H,5,8,10H2,1-4H3
InChIKeyXKQSUTYFTRHNCH-UHFFFAOYSA-N
XLogP4.06
TPSA118.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
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 propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate?
The IUPAC name of propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate (CID 54474600) is propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate.
What is the SMILES notation for propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate?
The canonical SMILES for propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate is CCCOC(=O)CON=C(C)c1cc(Oc2nn(C)c(C(F)F)c2C)ccc1[N+](=O)[O-].
What is the InChIKey of propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate?
The InChIKey is XKQSUTYFTRHNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O6/c1-5-8-29-16(26)10-30-23-12(3)14-9-13(6-7-15(14)25(27)28)31-19-11(2)17(18(20)21)24(4)22-19/h6-7,9,18H,5,8,10H2,1-4H3.
What are the key properties of propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate?
propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate has a molecular weight of 440.40 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[5-[5-(difluoromethyl)-1,4-dimethylpyrazol-3-yl]oxy-2-nitrophenyl]ethylideneamino]oxyacetate is sourced from PubChem (CID 54474600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).