1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one

C11H9F3N2O2 — CID 90883042

IUPAC1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one
SMILESCn1ccc(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O2/c1-15-7-6-10(17)16(15)8-2-4-9(5-3-8)18-11(12,13)14/h2-7H,1H3
InChIKeySTRMIJCWQAWCID-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.07
Rot. Bonds2

About 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one

1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one (PubChem CID 90883042) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one.

Molecular Properties

Compound Name1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one
PubChem CID90883042
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one
SMILESCn1ccc(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3N2O2/c1-15-7-6-10(17)16(15)8-2-4-9(5-3-8)18-11(12,13)14/h2-7H,1H3
InChIKeySTRMIJCWQAWCID-UHFFFAOYSA-N
XLogP2.07
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]imidazol-2-one
CID 18713620
phosphanyl-[4-(trifluoromethoxy)phenyl]methanone
CID 170761962
2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 62404667
4-methylidene-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
CID 171061640
1-propyl-3-[4-(trifluoromethoxy)phenyl]imidazolidine-2,4-dione
CID 115564944
5-chloro-3-methyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carbonitrile
CID 19875222
(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98353834
1-ethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]imidazol-2-one
CID 116624187
5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one
CID 25196619
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
[4-(trifluoromethoxy)phenyl]phosphane;hydrochloride
CID 171933025
4-deuterio-1-[4-(trifluoromethoxy)phenyl]piperidine
CID 175691853

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one?
The IUPAC name of 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one (CID 90883042) is 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one.
What is the SMILES notation for 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one?
The canonical SMILES for 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one is Cn1ccc(=O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one?
The InChIKey is STRMIJCWQAWCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-15-7-6-10(17)16(15)8-2-4-9(5-3-8)18-11(12,13)14/h2-7H,1H3.
What are the key properties of 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one?
1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one has a molecular weight of 258.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one is sourced from PubChem (CID 90883042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).