2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate

C13H13FN2O3 — CID 78820227

IUPAC2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCOc2ccccc2F)cn1
InChIInChI=1S/C13H13FN2O3/c1-16-9-10(8-15-16)13(17)19-7-6-18-12-5-3-2-4-11(12)14/h2-5,8-9H,6-7H2,1H3
InChIKeyPOZZECBWYMJWAG-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.79
Rot. Bonds5

About 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate

2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate (PubChem CID 78820227) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate
PubChem CID78820227
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCCOc2ccccc2F)cn1
InChIInChI=1S/C13H13FN2O3/c1-16-9-10(8-15-16)13(17)19-7-6-18-12-5-3-2-4-11(12)14/h2-5,8-9H,6-7H2,1H3
InChIKeyPOZZECBWYMJWAG-UHFFFAOYSA-N
XLogP1.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate 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 1-methylpyrazole-4-carboxylate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate (CID 78820227) is 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCCOc2ccccc2F)cn1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate?
The InChIKey is POZZECBWYMJWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-16-9-10(8-15-16)13(17)19-7-6-18-12-5-3-2-4-11(12)14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate?
2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 78820227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).