1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

C13H13F3N2O2 — CID 2845024

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,20H,7-8H2,1H3
InChIKeyLHKMIFMGOVPNMD-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.09
Rot. Bonds2

About 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 2845024) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID2845024
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,20H,7-8H2,1H3
InChIKeyLHKMIFMGOVPNMD-UHFFFAOYSA-N
XLogP2.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.09
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
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
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
2-Pyrazolin-5-ol, 5-tert-butyl-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 576778

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 2845024) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is CC1=NN(C(=O)Cc2ccccc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is LHKMIFMGOVPNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-9-8-12(20,13(14,15)16)18(17-9)11(19)7-10-5-3-2-4-6-10/h2-6,20H,7-8H2,1H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 286.25 g/mol, XLogP of 2.09, 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-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 2845024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).