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

C18H15F3N2O3 — CID 4646886

IUPAC4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCOc1ccc(C(O)C2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3/c1-26-13-9-7-11(8-10-13)15(24)14-16(18(19,20)21)22-23(17(14)25)12-5-3-2-4-6-12/h2-10,14-15,24H,1H3
InChIKeyPAMDBCOQHIWJIR-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.31
Rot. Bonds4

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

4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 4646886) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID4646886
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESCOc1ccc(C(O)C2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N2O3/c1-26-13-9-7-11(8-10-13)15(24)14-16(18(19,20)21)22-23(17(14)25)12-5-3-2-4-6-12/h2-10,14-15,24H,1H3
InChIKeyPAMDBCOQHIWJIR-UHFFFAOYSA-N
XLogP3.31
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 7056156
(4R)-4-[(R)-[4-(dimethylamino)phenyl]-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 7056168
(4S)-4-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 7056172
(5R)-5-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydropyridazin-3-one
CID 122382526
2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 107958335
(3R,4S)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10363803
(3R,4S)-3-[(S)-hydroxy(naphthalen-2-yl)methyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 11258353
1-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 5240208
2-(benzenesulfinyl)-2,2-difluoro-1-(4-methoxyphenyl)ethanol
CID 11638185
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
(4-methoxyphenyl)-[(2S)-1-tritylpyrrolidin-2-yl]methanol
CID 177412112
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 4646886) is 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is COc1ccc(C(O)C2C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1.
What is the InChIKey of 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is PAMDBCOQHIWJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-26-13-9-7-11(8-10-13)15(24)14-16(18(19,20)21)22-23(17(14)25)12-5-3-2-4-6-12/h2-10,14-15,24H,1H3.
What are the key properties of 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 364.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methoxyphenyl)methyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 4646886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).