1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one

C14H15F3N2O2 — CID 2869417

IUPAC1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-9(2)12(20)19-13(21,14(15,16)17)8-11(18-19)10-6-4-3-5-7-10/h3-7,9,21H,8H2,1-2H3
InChIKeyLRKBITGGXNNVKA-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.53
Rot. Bonds2

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

1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (PubChem CID 2869417) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
PubChem CID2869417
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-9(2)12(20)19-13(21,14(15,16)17)8-11(18-19)10-6-4-3-5-7-10/h3-7,9,21H,8H2,1-2H3
InChIKeyLRKBITGGXNNVKA-UHFFFAOYSA-N
XLogP2.53
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 2869252
methyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2933270
5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazole-1-carboxylic acid ethyl ester
CID 3152310
3-(4-Ethyl-phenyl)-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazole-1-carboxylic acid methyl ester
CID 3152320
cyclopropyl[5-hydroxy-5-(pentafluoroethyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3409093
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](cyclopropyl)methanone
CID 3782913
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
3-(4-chlorophenyl)-1-(cyclopropylcarbonyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 4577003
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2869295
ethyl 5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2869583
[3-(3-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](cyclopropyl)methanone
CID 2916984

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one (CID 2869417) is 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1N=C(c2ccccc2)CC1(O)C(F)(F)F.
What is the InChIKey of 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
The InChIKey is LRKBITGGXNNVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9(2)12(20)19-13(21,14(15,16)17)8-11(18-19)10-6-4-3-5-7-10/h3-7,9,21H,8H2,1-2H3.
What are the key properties of 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one?
1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one has a molecular weight of 300.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 2869417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).