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

C14H15F3N2O3 — CID 799866

IUPAC1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCCC1=NN(C(=O)COc2ccccc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O3/c1-2-10-8-13(21,14(15,16)17)19(18-10)12(20)9-22-11-6-4-3-5-7-11/h3-7,21H,2,8-9H2,1H3/t13-/m1/s1
InChIKeyBJKVSZHTPWJKFL-CYBMUJFWSA-N
MW316.28 g/mol
LogP2.31
Rot. Bonds4

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

1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (PubChem CID 799866) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
PubChem CID799866
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
SMILESCCC1=NN(C(=O)COc2ccccc2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H15F3N2O3/c1-2-10-8-13(21,14(15,16)17)19(18-10)12(20)9-22-11-6-4-3-5-7-11/h3-7,21H,2,8-9H2,1H3/t13-/m1/s1
InChIKeyBJKVSZHTPWJKFL-CYBMUJFWSA-N
XLogP2.31
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 1093091
4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 1093090
2-(3,5-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3147030
2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 631282
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 126070055
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 4309470
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
(2R)-1-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-hydroxy-2-phenylethanone
CID 972941
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone (CID 799866) is 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is CCC1=NN(C(=O)COc2ccccc2)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
The InChIKey is BJKVSZHTPWJKFL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-2-10-8-13(21,14(15,16)17)19(18-10)12(20)9-22-11-6-4-3-5-7-11/h3-7,21H,2,8-9H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone?
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone has a molecular weight of 316.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 799866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).