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

C15H16FN3O5 — CID 7869286

IUPAC2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCOc2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16FN3O5/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)24-8-7-23-13-6-4-3-5-12(13)16/h3-6H,7-9H2,1-2H3
InChIKeyODQINBCLDINMNL-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.17
Rot. Bonds7

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

2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 7869286) has the molecular formula C15H16FN3O5 and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID7869286
Molecular FormulaC15H16FN3O5
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Name2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1nn(CC(=O)OCCOc2ccccc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16FN3O5/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)24-8-7-23-13-6-4-3-5-12(13)16/h3-6H,7-9H2,1-2H3
InChIKeyODQINBCLDINMNL-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 7869286) is 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1nn(CC(=O)OCCOc2ccccc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is ODQINBCLDINMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O5/c1-10-15(19(21)22)11(2)18(17-10)9-14(20)24-8-7-23-13-6-4-3-5-12(13)16/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
2-(2-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-(2-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 7869286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).