5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole

C13H10F6N2O2 — CID 2805948

IUPAC5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
SMILESFC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ccn[nH]2)c1
InChIInChI=1S/C13H10F6N2O2/c14-12(15,16)6-22-8-1-2-11(23-7-13(17,18)19)9(5-8)10-3-4-20-21-10/h1-5H,6-7H2,(H,20,21)
InChIKeyMVMSATXAEOPGMH-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.96
Rot. Bonds5

About 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole

5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole (PubChem CID 2805948) has the molecular formula C13H10F6N2O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
PubChem CID2805948
Molecular FormulaC13H10F6N2O2
Molecular Weight340.22 g/mol
Exact Mass340.06
IUPAC Name5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
SMILESFC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ccn[nH]2)c1
InChIInChI=1S/C13H10F6N2O2/c14-12(15,16)6-22-8-1-2-11(23-7-13(17,18)19)9(5-8)10-3-4-20-21-10/h1-5H,6-7H2,(H,20,21)
InChIKeyMVMSATXAEOPGMH-UHFFFAOYSA-N
XLogP3.96
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The IUPAC name of 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole (CID 2805948) is 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole.
What is the SMILES notation for 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The canonical SMILES for 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole is FC(F)(F)COc1ccc(OCC(F)(F)F)c(-c2ccn[nH]2)c1.
What is the InChIKey of 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
The InChIKey is MVMSATXAEOPGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F6N2O2/c14-12(15,16)6-22-8-1-2-11(23-7-13(17,18)19)9(5-8)10-3-4-20-21-10/h1-5H,6-7H2,(H,20,21).
What are the key properties of 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole?
5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole has a molecular weight of 340.22 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole is sourced from PubChem (CID 2805948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).