2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C15H16FN3O5 — CID 7869225

IUPAC2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCOc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16FN3O5/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)24-8-7-23-13-5-3-12(16)4-6-13/h3-6H,7-9H2,1-2H3
InChIKeyXAIRGMJKANQZST-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.17
Rot. Bonds7

About 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869225) has the molecular formula C15H16FN3O5 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869225
Molecular FormulaC15H16FN3O5
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Name2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCOc2ccc(F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16FN3O5/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)24-8-7-23-13-5-3-12(16)4-6-13/h3-6H,7-9H2,1-2H3
InChIKeyXAIRGMJKANQZST-UHFFFAOYSA-N
XLogP2.17
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869262
[4-(4-fluorophenyl)-4-oxobutyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869443
(4-oxo-4-phenylbutyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4786150
[2-(2-fluorophenyl)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869550
(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26188017
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
[2-(ethylamino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 4783410
(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869285
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 34607878
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869225) is 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCCOc2ccc(F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is XAIRGMJKANQZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O5/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)24-8-7-23-13-5-3-12(16)4-6-13/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 337.31 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).