4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile

C15H14F3N3O3 — CID 1093090

IUPAC4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
SMILESCCC1=NN(C(=O)COc2ccc(C#N)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H14F3N3O3/c1-2-11-7-14(23,15(16,17)18)21(20-11)13(22)9-24-12-5-3-10(8-19)4-6-12/h3-6,23H,2,7,9H2,1H3/t14-/m0/s1
InChIKeyAWXULZQZLBEGPA-AWEZNQCLSA-N
MW341.29 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 1093090) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID1093090
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Name4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
SMILESCCC1=NN(C(=O)COc2ccc(C#N)cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H14F3N3O3/c1-2-11-7-14(23,15(16,17)18)21(20-11)13(22)9-24-12-5-3-10(8-19)4-6-12/h3-6,23H,2,7,9H2,1H3/t14-/m0/s1
InChIKeyAWXULZQZLBEGPA-AWEZNQCLSA-N
XLogP2.19
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[(5R)-5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile
CID 7479260
1-[(5R)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 799866
2-(3,4-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 631282
2-(3,5-dimethylphenoxy)-1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3147030
2-(4-fluorophenoxy)-1-[(5S)-5-hydroxy-3-(3-methylbutyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126346866
1-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 4309470
2-(4-tert-butylphenoxy)-1-[(5S)-3-(4-ethylphenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 126110818
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 2869410
1-[(5R)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 126070055
1-[(5S)-5-hydroxy-3-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenoxy)ethanone
CID 1298651
1-[(5R)-5-hydroxy-3-(4-methylphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159569

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile (CID 1093090) is 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile is CCC1=NN(C(=O)COc2ccc(C#N)cc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is AWXULZQZLBEGPA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c1-2-11-7-14(23,15(16,17)18)21(20-11)13(22)9-24-12-5-3-10(8-19)4-6-12/h3-6,23H,2,7,9H2,1H3/t14-/m0/s1.
What are the key properties of 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 341.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 1093090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).