5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole

C13H13F3N2O — CID 10778433

IUPAC5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(CCOCc2ccccc2)[nH]n1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12-8-11(17-18-12)6-7-19-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,17,18)
InChIKeyMYEFKLHGHUFFRL-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.19
Rot. Bonds5

About 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole

5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 10778433) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
PubChem CID10778433
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(CCOCc2ccccc2)[nH]n1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12-8-11(17-18-12)6-7-19-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,17,18)
InChIKeyMYEFKLHGHUFFRL-UHFFFAOYSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole (CID 10778433) is 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cc(CCOCc2ccccc2)[nH]n1.
What is the InChIKey of 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is MYEFKLHGHUFFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)12-8-11(17-18-12)6-7-19-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,17,18).
What are the key properties of 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole?
5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 270.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylmethoxyethyl)-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 10778433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).