1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one

C13H12F4N2O2 — CID 4651837

IUPAC1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(F)cc1
InChIInChI=1S/C13H12F4N2O2/c1-2-11(20)19-12(21,7-10(18-19)13(15,16)17)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3
InChIKeyPKXCLKQALCSWGY-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.53
Rot. Bonds2

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

1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (PubChem CID 4651837) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
PubChem CID4651837
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one
SMILESCCC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(F)cc1
InChIInChI=1S/C13H12F4N2O2/c1-2-11(20)19-12(21,7-10(18-19)13(15,16)17)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3
InChIKeyPKXCLKQALCSWGY-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 ≤ 500304.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 3113607
1-(5-hydroxy-3-methyl-5-phenyl-4H-pyrazol-1-yl)-2-phenylethanone
CID 2857573
1-[(benzylthio)acetyl]-5-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2954127
2-Pyrazolin-5-ol, 1-(2-fluorobenzoyl)-3-trifluoromethyl-5-phenyl-
CID 579539
ethyl 5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 2885046
1-benzoyl-5-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2845036
2,2,2-Trifluoro-1-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]ethanone
CID 127034298
3-Ethyl-1-(2-fluorobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-5-OL
CID 2857745
1-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 2869417
3-(5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)-3-oxopropanenitrile
CID 2987162
1-[5-(3-bromophenyl)-5-hydroxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]-2,2,2-trifluoroethanone
CID 3113636
1-[5-hydroxy-3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-4H-pyrazol-1-yl]-2-phenylethanone
CID 145961536

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one (CID 4651837) is 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is CCC(=O)N1N=C(C(F)(F)F)CC1(O)c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
The InChIKey is PKXCLKQALCSWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c1-2-11(20)19-12(21,7-10(18-19)13(15,16)17)8-3-5-9(14)6-4-8/h3-6,21H,2,7H2,1H3.
What are the key properties of 1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one?
1-[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one has a molecular weight of 304.24 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-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 4651837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).