5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol

C21H14F6N4O — CID 11236321

IUPAC5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H14F6N4O/c22-20(23,24)17-11-15(13-7-3-1-4-8-13)28-18(29-17)31-19(32,21(25,26)27)12-16(30-31)14-9-5-2-6-10-14/h1-11,32H,12H2
InChIKeyLCQJZNKCZCUXEH-UHFFFAOYSA-N
MW452.36 g/mol
LogP5.03
Rot. Bonds3

About 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol

5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 11236321) has the molecular formula C21H14F6N4O and a molecular weight of 452.36 g/mol. Its IUPAC name is 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID11236321
Molecular FormulaC21H14F6N4O
Molecular Weight452.36 g/mol
Exact Mass452.11
IUPAC Name5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H14F6N4O/c22-20(23,24)17-11-15(13-7-3-1-4-8-13)28-18(29-17)31-19(32,21(25,26)27)12-16(30-31)14-9-5-2-6-10-14/h1-11,32H,12H2
InChIKeyLCQJZNKCZCUXEH-UHFFFAOYSA-N
XLogP5.03
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 19582773
(3R)-5-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 51525315
(3R)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40600389
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4987184
2-(2-amino-6-methylpyrimidin-4-yl)-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 3713594
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
(5R)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazole-1-carbothioamide
CID 51663168
(3R)-5-(4-methylphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7243114
(3R)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40653702
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 1366647
(3R)-5-(2-hydroxyphenyl)-2-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136677514
(3S)-5-(2-hydroxyphenyl)-2-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 136677513

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 11236321) is 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is OC1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is LCQJZNKCZCUXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O/c22-20(23,24)17-11-15(13-7-3-1-4-8-13)28-18(29-17)31-19(32,21(25,26)27)12-16(30-31)14-9-5-2-6-10-14/h1-11,32H,12H2.
What are the key properties of 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 452.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 11236321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).