1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one

C15H17F3N2O2 — CID 2869252

IUPAC1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESCCC1=NN(C(=O)CCc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c1-2-12-10-14(22,15(16,17)18)20(19-12)13(21)9-8-11-6-4-3-5-7-11/h3-7,22H,2,8-10H2,1H3
InChIKeyXBODEDFLVBAUKT-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.87
Rot. Bonds4

About 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one

1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (PubChem CID 2869252) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
PubChem CID2869252
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
SMILESCCC1=NN(C(=O)CCc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c1-2-12-10-14(22,15(16,17)18)20(19-12)13(21)9-8-11-6-4-3-5-7-11/h3-7,22H,2,8-10H2,1H3
InChIKeyXBODEDFLVBAUKT-UHFFFAOYSA-N
XLogP2.87
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl[5-hydroxy-5-(pentafluoroethyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3409093
cyclopropyl[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3147074
Cyclopropyl-[3-(4-fluoro-phenyl)-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3148316
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2869295
5-tert-butyl-1-(4-phenylbutanoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 15998353
3-Ethyl-1-(4-iodobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 615676
1-benzoyl-5-tert-butyl-3-(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2857673
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2858817
1-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3760897
1-Benzoyl-3,5-bis(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 384016
2-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 2730660
3-phenyl-1-(phenylacetyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2869207

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one (CID 2869252) is 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is CCC1=NN(C(=O)CCc2ccccc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is XBODEDFLVBAUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-2-12-10-14(22,15(16,17)18)20(19-12)13(21)9-8-11-6-4-3-5-7-11/h3-7,22H,2,8-10H2,1H3.
What are the key properties of 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one?
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 314.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 2869252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).