2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone

C12H11F3N2O — CID 11345864

IUPAC2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone
SMILESCC1(c2ccccc2)CNN=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O/c1-11(8-5-3-2-4-6-8)7-16-17-9(11)10(18)12(13,14)15/h2-6,16H,7H2,1H3
InChIKeyBOKVBRYCVQOSJH-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.03
Rot. Bonds2

About 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone

2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone (PubChem CID 11345864) has the molecular formula C12H11F3N2O and a molecular weight of 256.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone
PubChem CID11345864
Molecular FormulaC12H11F3N2O
Molecular Weight256.23 g/mol
Exact Mass256.08
IUPAC Name2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone
SMILESCC1(c2ccccc2)CNN=C1C(=O)C(F)(F)F
InChIInChI=1S/C12H11F3N2O/c1-11(8-5-3-2-4-6-8)7-16-17-9(11)10(18)12(13,14)15/h2-6,16H,7H2,1H3
InChIKeyBOKVBRYCVQOSJH-UHFFFAOYSA-N
XLogP2.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-4,5-Diphenyl-3-trifluoroacetyl-4,5-dihydro-1h-pyrazole
CID 129783742
1-[(4E)-4-(2-phenylethylidene)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]ethanone
CID 134950669
3-Benzyl-1,5-dihydropyrazol-4-one
CID 129638520
2,2,2-trifluoro-N-(3-methyl-5-oxo-4-phenyl-4H-pyrazol-1-yl)acetamide
CID 154493622
3-(3-Fluorophenyl)-1,5-dihydropyrazol-4-one
CID 174470166
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one
CID 176969112
6-(3,4-difluorophenyl)-1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]nonan-4-one
CID 176969186
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-[3-(trifluoromethyl)phenyl]nonan-4-one
CID 176969212
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-[3-(trifluoromethyl)phenyl]octan-3-one
CID 176969292
3-Phenyl-1,5-dihydropyrazol-4-one
CID 141056418
3-Acetyl-4-phenyl-2-pyrazoline
CID 15759249
(3E)-1,1,1-trifluoro-3-(methylhydrazinylidene)-3-(4-methylphenyl)propan-2-one
CID 10977676

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone (CID 11345864) is 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone is CC1(c2ccccc2)CNN=C1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone?
The InChIKey is BOKVBRYCVQOSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O/c1-11(8-5-3-2-4-6-8)7-16-17-9(11)10(18)12(13,14)15/h2-6,16H,7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone?
2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone has a molecular weight of 256.23 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(4-methyl-4-phenyl-1,5-dihydropyrazol-3-yl)ethanone is sourced from PubChem (CID 11345864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).