2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate

C12H11FN2O2 — CID 174597981

IUPAC2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate
SMILESO=COCCc1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H11FN2O2/c13-10-3-1-9(2-4-10)12-7-11(14-15-12)5-6-17-8-16/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyDGCTXPSLBPHEON-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.93
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate

2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate (PubChem CID 174597981) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate
PubChem CID174597981
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate
SMILESO=COCCc1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C12H11FN2O2/c13-10-3-1-9(2-4-10)12-7-11(14-15-12)5-6-17-8-16/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyDGCTXPSLBPHEON-UHFFFAOYSA-N
XLogP1.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
The IUPAC name of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate (CID 174597981) is 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate is O=COCCc1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
The InChIKey is DGCTXPSLBPHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-10-3-1-9(2-4-10)12-7-11(14-15-12)5-6-17-8-16/h1-4,7-8H,5-6H2,(H,14,15).
What are the key properties of 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate?
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate has a molecular weight of 234.23 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]ethyl formate is sourced from PubChem (CID 174597981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).