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

C11H9F3N2O2 — CID 14231239

IUPAC5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)(F)F)cc2)C(=O)C1
InChIInChI=1S/C11H9F3N2O2/c1-7-6-10(17)16(15-7)8-2-4-9(5-3-8)18-11(12,13)14/h2-5H,6H2,1H3
InChIKeyKBQQPNJEMABROH-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.70
Rot. Bonds2

About 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one

5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one (PubChem CID 14231239) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one
PubChem CID14231239
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)(F)F)cc2)C(=O)C1
InChIInChI=1S/C11H9F3N2O2/c1-7-6-10(17)16(15-7)8-2-4-9(5-3-8)18-11(12,13)14/h2-5H,6H2,1H3
InChIKeyKBQQPNJEMABROH-UHFFFAOYSA-N
XLogP2.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(E)-(4-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 3614842
p-Acetanisidide, alpha,alpha,alpha-trifluoro-
CID 74437
methyl [1-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1H-pyrazol-3-yl]acetate
CID 3155913
1-(4-Methoxy)phenyl-3-methyl-5-pyrazolone
CID 124732
2-(3-Ethyl-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-N-(4-methoxy-phenyl)-2-oxo-acetamide
CID 3153074
2-(5-Hydroxy-3-isopropyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-N-(4-methoxy-phenyl)-2-oxo-acetamide
CID 3153075
4-Chloro-1-(4-methoxyphenyl)-6-oxo-1,6-dihydro-3-pyridazinecarbonitrile
CID 3775913
6-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]hexyl nitrate
CID 25193640
2,2,3,3,4,4,4-Heptafluoro-N-(4-methoxyphenyl)butanamide
CID 532102
3-Methyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 2732747
3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenoxy]propyl nitrate
CID 25193741
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 155559457

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one (CID 14231239) is 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one is CC1=NN(c2ccc(OC(F)(F)F)cc2)C(=O)C1.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one?
The InChIKey is KBQQPNJEMABROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-7-6-10(17)16(15-7)8-2-4-9(5-3-8)18-11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one?
5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one has a molecular weight of 258.20 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethoxy)phenyl]-4H-pyrazol-3-one is sourced from PubChem (CID 14231239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).