[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C16H17N3O2 — CID 8629754

IUPAC[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@H](C)C#N
InChIInChI=1S/C16H17N3O2/c1-11(10-17)21-16(20)9-15-12(2)18-19(13(15)3)14-7-5-4-6-8-14/h4-8,11H,9H2,1-3H3/t11-/m1/s1
InChIKeyXYTZBKGLSKIFRT-LLVKDONJSA-N
MW283.33 g/mol
LogP2.49
Rot. Bonds4

About [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 8629754) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID8629754
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@H](C)C#N
InChIInChI=1S/C16H17N3O2/c1-11(10-17)21-16(20)9-15-12(2)18-19(13(15)3)14-7-5-4-6-8-14/h4-8,11H,9H2,1-3H3/t11-/m1/s1
InChIKeyXYTZBKGLSKIFRT-LLVKDONJSA-N
XLogP2.49
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629868
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959211
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959208
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629942
N-[(2S)-2-cyanopropyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylacetamide
CID 94823913
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959209
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959227
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629768
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959192
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629706
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 40698431
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 8629754) is [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1CC(=O)O[C@H](C)C#N.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is XYTZBKGLSKIFRT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(10-17)21-16(20)9-15-12(2)18-19(13(15)3)14-7-5-4-6-8-14/h4-8,11H,9H2,1-3H3/t11-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 283.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 8629754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).