5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

C18H15F3N2O2 — CID 69008310

IUPAC5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESO=C1CC(COCc2ccccc2)=NN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)14-6-8-16(9-7-14)23-17(24)10-15(22-23)12-25-11-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyLJNXEUVUKGUVNQ-UHFFFAOYSA-N
MW348.32 g/mol
LogP4.01
Rot. Bonds5

About 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one

5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (PubChem CID 69008310) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
PubChem CID69008310
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one
SMILESO=C1CC(COCc2ccccc2)=NN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O2/c19-18(20,21)14-6-8-16(9-7-14)23-17(24)10-15(22-23)12-25-11-13-4-2-1-3-5-13/h1-9H,10-12H2
InChIKeyLJNXEUVUKGUVNQ-UHFFFAOYSA-N
XLogP4.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one (CID 69008310) is 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is O=C1CC(COCc2ccccc2)=NN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
The InChIKey is LJNXEUVUKGUVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2/c19-18(20,21)14-6-8-16(9-7-14)23-17(24)10-15(22-23)12-25-11-13-4-2-1-3-5-13/h1-9H,10-12H2.
What are the key properties of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one?
5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one has a molecular weight of 348.32 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 69008310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).