1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone

C19H17F3N2O3 — CID 1159569

IUPAC1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCc1ccc(C2=NN(C(=O)COc3ccccc3)[C@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-13-7-9-14(10-8-13)16-11-18(26,19(20,21)22)24(23-16)17(25)12-27-15-5-3-2-4-6-15/h2-10,26H,11-12H2,1H3/t18-/m1/s1
InChIKeyXPRUZYJELGRMCA-GOSISDBHSA-N
MW378.35 g/mol
LogP3.26
Rot. Bonds4

About 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone

1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (PubChem CID 1159569) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
PubChem CID1159569
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCc1ccc(C2=NN(C(=O)COc3ccccc3)[C@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-13-7-9-14(10-8-13)16-11-18(26,19(20,21)22)24(23-16)17(25)12-27-15-5-3-2-4-6-15/h2-10,26H,11-12H2,1H3/t18-/m1/s1
InChIKeyXPRUZYJELGRMCA-GOSISDBHSA-N
XLogP3.26
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
1-[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 1322193
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 1166345
1-[5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 46741922
1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
CID 39347514
2-(3,5-dimethylphenoxy)-1-[(5R)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126108734
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 126070055
2-(2,4-dichlorophenoxy)-1-[(5S)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 39347629
1-[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 1321949
2-(4-tert-butylphenoxy)-1-[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126110818
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 41051669

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (CID 1159569) is 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is Cc1ccc(C2=NN(C(=O)COc3ccccc3)[C@](O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is XPRUZYJELGRMCA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-13-7-9-14(10-8-13)16-11-18(26,19(20,21)22)24(23-16)17(25)12-27-15-5-3-2-4-6-15/h2-10,26H,11-12H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 378.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 1159569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).