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

C17H13F3N2O2 — CID 91578683

IUPAC4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(C(O)c2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)15-13(14(23)11-7-3-1-4-8-11)16(24)22(21-15)12-9-5-2-6-10-12/h1-10,14,21,23H
InChIKeyLKNHADUYKYTKBR-UHFFFAOYSA-N
MW334.30 g/mol
LogP3.27
Rot. Bonds3

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

4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 91578683) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID91578683
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(C(O)c2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)15-13(14(23)11-7-3-1-4-8-11)16(24)22(21-15)12-9-5-2-6-10-12/h1-10,14,21,23H
InChIKeyLKNHADUYKYTKBR-UHFFFAOYSA-N
XLogP3.27
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 67809247
5-amino-4-[(S)-(4-chlorophenyl)-hydroxymethyl]-2-phenyl-1H-pyrazol-3-one
CID 27878385
4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3345502
3-methyl-2-phenyl-4-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyrazol-5-one
CID 135064098
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036
5-methylidene-2-phenyl-4-propan-2-ylidenepyrazolidin-3-one
CID 3418233
4-nitroso-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
CID 137332282
5-methyl-4-[2-methyl-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propyl]-2-phenyl-1H-pyrazol-3-one
CID 11475141
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-phenylphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 57384994
4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 44563306
2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 66021501
4-[(3-iodophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 50884104

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 91578683) is 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(C(O)c2ccccc2)c(C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is LKNHADUYKYTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c18-17(19,20)15-13(14(23)11-7-3-1-4-8-11)16(24)22(21-15)12-9-5-2-6-10-12/h1-10,14,21,23H.
What are the key properties of 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 334.30 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91578683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).