5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one

C13H13F3N2O3 — CID 20570941

IUPAC5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCOc2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H13F3N2O3/c1-9-8-12(19)18(17-9)6-7-20-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,8,17H,6-7H2,1H3
InChIKeyGSQPLBGWPYMTLN-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.46
Rot. Bonds5

About 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one

5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one (PubChem CID 20570941) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one
PubChem CID20570941
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(CCOc2ccc(OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C13H13F3N2O3/c1-9-8-12(19)18(17-9)6-7-20-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,8,17H,6-7H2,1H3
InChIKeyGSQPLBGWPYMTLN-UHFFFAOYSA-N
XLogP2.46
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one (CID 20570941) is 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one is Cc1cc(=O)n(CCOc2ccc(OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one?
The InChIKey is GSQPLBGWPYMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-9-8-12(19)18(17-9)6-7-20-10-2-4-11(5-3-10)21-13(14,15)16/h2-5,8,17H,6-7H2,1H3.
What are the key properties of 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one?
5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one has a molecular weight of 302.25 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 20570941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).