[1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate

C13H11F3N2O2 — CID 174567446

IUPAC[1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate
SMILESO=COC(Cc1cn[nH]c1C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)12-10(7-17-18-12)6-11(20-8-19)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,17,18)
InChIKeyMVGUAUNBGGUEPY-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.89
Rot. Bonds5

About [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate

[1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate (PubChem CID 174567446) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate.

Molecular Properties

Compound Name[1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate
PubChem CID174567446
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name[1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate
SMILESO=COC(Cc1cn[nH]c1C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)12-10(7-17-18-12)6-11(20-8-19)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,17,18)
InChIKeyMVGUAUNBGGUEPY-UHFFFAOYSA-N
XLogP2.89
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate?
The IUPAC name of [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate (CID 174567446) is [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate.
What is the SMILES notation for [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate?
The canonical SMILES for [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate is O=COC(Cc1cn[nH]c1C(F)(F)F)c1ccccc1.
What is the InChIKey of [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate?
The InChIKey is MVGUAUNBGGUEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)12-10(7-17-18-12)6-11(20-8-19)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,17,18).
What are the key properties of [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate?
[1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate has a molecular weight of 284.24 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl] formate is sourced from PubChem (CID 174567446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).