ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate

C16H17N3O3 — CID 102489421

IUPACethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C#N)[C@H](c1ccccc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H17N3O3/c1-3-22-16(21)12(9-17)14(11-7-5-4-6-8-11)13-10(2)18-19-15(13)20/h4-8,12,14H,3H2,1-2H3,(H2,18,19,20)/t12-,14-/m0/s1
InChIKeyVJCRMZGMCIMYSO-JSGCOSHPSA-N
MW299.33 g/mol
LogP1.85
Rot. Bonds5

About ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate

ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate (PubChem CID 102489421) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
PubChem CID102489421
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nameethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](C#N)[C@H](c1ccccc1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H17N3O3/c1-3-22-16(21)12(9-17)14(11-7-5-4-6-8-11)13-10(2)18-19-15(13)20/h4-8,12,14H,3H2,1-2H3,(H2,18,19,20)/t12-,14-/m0/s1
InChIKeyVJCRMZGMCIMYSO-JSGCOSHPSA-N
XLogP1.85
TPSA98.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate with MolForge

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Related Compounds

ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
CID 67015643
2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 682280
ethyl 2-cyano-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
CID 3152220
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
2-[(R)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-pyridin-4-ylmethyl]propanedinitrile
CID 682863
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
diethyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-phenylmethyl]propanedioate
CID 123807002
2-cyano-3,3-diphenylpropanoic acid
CID 15246893
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate (CID 102489421) is ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate is CCOC(=O)[C@@H](C#N)[C@H](c1ccccc1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate?
The InChIKey is VJCRMZGMCIMYSO-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-22-16(21)12(9-17)14(11-7-5-4-6-8-11)13-10(2)18-19-15(13)20/h4-8,12,14H,3H2,1-2H3,(H2,18,19,20)/t12-,14-/m0/s1.
What are the key properties of ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate?
ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate has a molecular weight of 299.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-cyano-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-phenylpropanoate is sourced from PubChem (CID 102489421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).