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

C15H17F3N2O3 — CID 126070055

IUPAC1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCC(C)C1=NN(C(=O)COc2ccccc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-10(2)12-8-14(22,15(16,17)18)20(19-12)13(21)9-23-11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3/t14-/m1/s1
InChIKeyAWIXFBASDMWMFF-CQSZACIVSA-N
MW330.31 g/mol
LogP2.56
Rot. Bonds4

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

1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (PubChem CID 126070055) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
PubChem CID126070055
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCC(C)C1=NN(C(=O)COc2ccccc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O3/c1-10(2)12-8-14(22,15(16,17)18)20(19-12)13(21)9-23-11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3/t14-/m1/s1
InChIKeyAWIXFBASDMWMFF-CQSZACIVSA-N
XLogP2.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenoxy)ethanone
CID 1298651
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 126062964
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126346866
4-[2-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 7479260
1-[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
CID 39347514
[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 768861
5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 24888092
2-(3,5-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 832113
4-[2-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 1093091

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (CID 126070055) is 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is CC(C)C1=NN(C(=O)COc2ccccc2)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is AWIXFBASDMWMFF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-10(2)12-8-14(22,15(16,17)18)20(19-12)13(21)9-23-11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 330.31 g/mol, XLogP of 2.56, 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-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 126070055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).