5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C18H15F3N2O2 — CID 91327581

IUPAC5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(COCc2ccccc2)[nH]n1-c1ccc(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/h1-10,22H,11-12H2
InChIKeyMLLAVBOSCSRJHJ-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.90
Rot. Bonds5

About 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 91327581) has the molecular formula C18H15F3N2O2 and a molecular weight of 348.32 g/mol. Its IUPAC name is 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID91327581
Molecular FormulaC18H15F3N2O2
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(COCc2ccccc2)[nH]n1-c1ccc(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/h1-10,22H,11-12H2
InChIKeyMLLAVBOSCSRJHJ-UHFFFAOYSA-N
XLogP3.90
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methylpropyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 81248231
2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 139986221
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanone
CID 53254076
6-phenylmethoxy-3-[4-(trifluoromethoxy)phenyl]-2H-phthalazine-1,4-dione
CID 138585684
2-[[4-(trifluoromethyl)phenyl]methoxy]acetic acid
CID 69381817
2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal
CID 170120976
2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 178069330
N-(phenylmethoxymethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl chloride
CID 151674085
1-[4-(phenylmethoxymethyl)phenyl]-1,3-diazinan-2-one
CID 140519579
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
2-(3-fluorophenyl)-5-(methoxymethyl)-1H-pyrazol-3-one
CID 66020883
5-(2-aminopropyl)-2-phenyl-1H-pyrazol-3-one
CID 83887702

Frequently Asked Questions

What is the IUPAC name of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 91327581) is 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is O=c1cc(COCc2ccccc2)[nH]n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is MLLAVBOSCSRJHJ-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/h1-10,22H,11-12H2.
What are the key properties of 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 348.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 91327581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).