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

C17H16F2N4O7 — CID 2520259

IUPAC[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H16F2N4O7/c1-9-15(23(27)28)10(2)22(21-9)7-14(25)29-8-13(24)20-16(26)11-3-5-12(6-4-11)30-17(18)19/h3-6,17H,7-8H2,1-2H3,(H,20,24,26)
InChIKeyRIGKZHIULMUYCM-UHFFFAOYSA-N
MW426.33 g/mol
LogP1.51
Rot. Bonds8

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

[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 2520259) has the molecular formula C17H16F2N4O7 and a molecular weight of 426.33 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID2520259
Molecular FormulaC17H16F2N4O7
Molecular Weight426.33 g/mol
Exact Mass426.10
IUPAC Name[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H16F2N4O7/c1-9-15(23(27)28)10(2)22(21-9)7-14(25)29-8-13(24)20-16(26)11-3-5-12(6-4-11)30-17(18)19/h3-6,17H,7-8H2,1-2H3,(H,20,24,26)
InChIKeyRIGKZHIULMUYCM-UHFFFAOYSA-N
XLogP1.51
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 2520259) is [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCC(=O)NC(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is RIGKZHIULMUYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O7/c1-9-15(23(27)28)10(2)22(21-9)7-14(25)29-8-13(24)20-16(26)11-3-5-12(6-4-11)30-17(18)19/h3-6,17H,7-8H2,1-2H3,(H,20,24,26).
What are the key properties of [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 426.33 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 2520259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).