[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C16H16F2N4O6 — CID 7869249

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16F2N4O6/c1-9-15(22(25)26)10(2)21(20-9)7-14(24)27-8-13(23)19-11-5-3-4-6-12(11)28-16(17)18/h3-6,16H,7-8H2,1-2H3,(H,19,23)
InChIKeyACSGVTOWIAHYNX-UHFFFAOYSA-N
MW398.32 g/mol
LogP2.19
Rot. Bonds8

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869249) has the molecular formula C16H16F2N4O6 and a molecular weight of 398.32 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869249
Molecular FormulaC16H16F2N4O6
Molecular Weight398.32 g/mol
Exact Mass398.10
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H16F2N4O6/c1-9-15(22(25)26)10(2)21(20-9)7-14(24)27-8-13(23)19-11-5-3-4-6-12(11)28-16(17)18/h3-6,16H,7-8H2,1-2H3,(H,19,23)
InChIKeyACSGVTOWIAHYNX-UHFFFAOYSA-N
XLogP2.19
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869249) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is ACSGVTOWIAHYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O6/c1-9-15(22(25)26)10(2)21(20-9)7-14(24)27-8-13(23)19-11-5-3-4-6-12(11)28-16(17)18/h3-6,16H,7-8H2,1-2H3,(H,19,23).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 398.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).