1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone

C12H10F4N2O2 — CID 4249218

IUPAC1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone
SMILESCC(=O)N1NC(c2ccc(F)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C12H10F4N2O2/c1-7(19)18-11(20,12(14,15)16)6-10(17-18)8-2-4-9(13)5-3-8/h2-6,17,20H,1H3
InChIKeyTZJYUCDSMPTEEY-UHFFFAOYSA-N
MW290.22 g/mol
LogP1.78
Rot. Bonds1

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

1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone (PubChem CID 4249218) has the molecular formula C12H10F4N2O2 and a molecular weight of 290.22 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone
PubChem CID4249218
Molecular FormulaC12H10F4N2O2
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Name1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone
SMILESCC(=O)N1NC(c2ccc(F)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C12H10F4N2O2/c1-7(19)18-11(20,12(14,15)16)6-10(17-18)8-2-4-9(13)5-3-8/h2-6,17,20H,1H3
InChIKeyTZJYUCDSMPTEEY-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-3-hydroxy-5-methyl-1H-pyrazol-2-yl]-2-phenylethanone
CID 1731590
1-[(3R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-3-hydroxy-5-methyl-1H-pyrazol-2-yl]-2-phenylethanone
CID 1731591
1-[(3S)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-3-phenylpropan-1-one
CID 1820669
1-[(3R)-5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-3-phenylpropan-1-one
CID 1820670
1-[(3S)-5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 1912796
1-[(3R)-5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 1912797
1-[(3S)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
CID 1912945
1-[(3R)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
CID 1912946
1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
CID 2291743
1-[(3R)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
CID 2291744
methyl 5-(4-ethylphenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 3362294
3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazole-2-carbaldehyde
CID 3479499

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone (CID 4249218) is 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone is CC(=O)N1NC(c2ccc(F)cc2)=CC1(O)C(F)(F)F.
What is the InChIKey of 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone?
The InChIKey is TZJYUCDSMPTEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2O2/c1-7(19)18-11(20,12(14,15)16)6-10(17-18)8-2-4-9(13)5-3-8/h2-6,17,20H,1H3.
What are the key properties of 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone?
1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone has a molecular weight of 290.22 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]ethanone is sourced from PubChem (CID 4249218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).