4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol

C28H21F3N2O3 — CID 54545090

IUPAC4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(O)cc3)N(C(F)(F)F)N(c3ccccc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H21F3N2O3/c29-28(30,31)33-27(20-10-16-24(36)17-11-20)25(18-6-12-22(34)13-7-18)26(19-8-14-23(35)15-9-19)32(33)21-4-2-1-3-5-21/h1-17,26,34-36H
InChIKeyZFYRHFNUZAQLIY-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.67
Rot. Bonds4

About 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol

4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol (PubChem CID 54545090) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol
PubChem CID54545090
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol
SMILESOc1ccc(C2=C(c3ccc(O)cc3)N(C(F)(F)F)N(c3ccccc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H21F3N2O3/c29-28(30,31)33-27(20-10-16-24(36)17-11-20)25(18-6-12-22(34)13-7-18)26(19-8-14-23(35)15-9-19)32(33)21-4-2-1-3-5-21/h1-17,26,34-36H
InChIKeyZFYRHFNUZAQLIY-UHFFFAOYSA-N
XLogP6.67
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1,2,4-triphenyl-3,5-bis[4-(2-phenylethynyl)phenyl]-3H-pyrazole
CID 152636229
2,4-bis(4-hydroxyphenyl)-1-phenyl-2H-indol-3-one
CID 174916697
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
benzene-1,4-diol;bis(1,1'-biphenyl)
CID 161250566
(2S)-1-benzyl-2,3-bis(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073481
4-methyl-2-(4-methylphenyl)-3-phenyl-2H-chromen-7-ol
CID 176984968
(2R)-1-benzyl-2,3-bis(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073480
4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-(4-phenylphenyl)ethyl]phenol
CID 164897791
molybdenum;phenol
CID 154246724
phenol;titanium(2+)
CID 23042599
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982027
4-[difluoro(phenyl)methyl]phenol
CID 83855777

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol?
The IUPAC name of 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol (CID 54545090) is 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol is Oc1ccc(C2=C(c3ccc(O)cc3)N(C(F)(F)F)N(c3ccccc3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol?
The InChIKey is ZFYRHFNUZAQLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c29-28(30,31)33-27(20-10-16-24(36)17-11-20)25(18-6-12-22(34)13-7-18)26(19-8-14-23(35)15-9-19)32(33)21-4-2-1-3-5-21/h1-17,26,34-36H.
What are the key properties of 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol?
4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol has a molecular weight of 490.48 g/mol, XLogP of 6.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(4-hydroxyphenyl)-2-phenyl-1-(trifluoromethyl)-3H-pyrazol-3-yl]phenol is sourced from PubChem (CID 54545090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).