[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone

C19H17F3N2O4 — CID 39347847

IUPAC[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCOc1cccc(C2=NN(C(=O)c3cccc(C)c3O)[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C19H17F3N2O4/c1-11-5-3-8-14(16(11)25)17(26)24-18(27,19(20,21)22)10-15(23-24)12-6-4-7-13(9-12)28-2/h3-9,25,27H,10H2,1-2H3/t18-/m0/s1
InChIKeyLEDRZEGTKCPMGU-SFHVURJKSA-N
MW394.35 g/mol
LogP3.21
Rot. Bonds3

About [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone

[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone (PubChem CID 39347847) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
PubChem CID39347847
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
SMILESCOc1cccc(C2=NN(C(=O)c3cccc(C)c3O)[C@@](O)(C(F)(F)F)C2)c1
InChIInChI=1S/C19H17F3N2O4/c1-11-5-3-8-14(16(11)25)17(26)24-18(27,19(20,21)22)10-15(23-24)12-6-4-7-13(9-12)28-2/h3-9,25,27H,10H2,1-2H3/t18-/m0/s1
InChIKeyLEDRZEGTKCPMGU-SFHVURJKSA-N
XLogP3.21
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 26779168
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147101
(2-hydroxy-3-methylphenyl)-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1159560
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3878967
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 1368080
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[4-(dimethylamino)phenyl]-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1159586
2-(3,4-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1322209
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147098
[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 40560798
1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2916844

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The IUPAC name of [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone (CID 39347847) is [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone.
What is the SMILES notation for [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The canonical SMILES for [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone is COc1cccc(C2=NN(C(=O)c3cccc(C)c3O)[C@@](O)(C(F)(F)F)C2)c1.
What is the InChIKey of [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
The InChIKey is LEDRZEGTKCPMGU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-11-5-3-8-14(16(11)25)17(26)24-18(27,19(20,21)22)10-15(23-24)12-6-4-7-13(9-12)28-2/h3-9,25,27H,10H2,1-2H3/t18-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone?
[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone has a molecular weight of 394.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone is sourced from PubChem (CID 39347847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).