ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate

C16H21N3O3 — CID 94779819

IUPACethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1ccc(N2CCC(C)=N2)cc1
InChIInChI=1S/C16H21N3O3/c1-4-22-16(21)12(3)17-15(20)13-5-7-14(8-6-13)19-10-9-11(2)18-19/h5-8,12H,4,9-10H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyIXXOGMPQOWMACA-GFCCVEGCSA-N
MW303.36 g/mol
LogP1.95
Rot. Bonds5

About ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate

ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate (PubChem CID 94779819) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
PubChem CID94779819
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate
SMILESCCOC(=O)[C@@H](C)NC(=O)c1ccc(N2CCC(C)=N2)cc1
InChIInChI=1S/C16H21N3O3/c1-4-22-16(21)12(3)17-15(20)13-5-7-14(8-6-13)19-10-9-11(2)18-19/h5-8,12H,4,9-10H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyIXXOGMPQOWMACA-GFCCVEGCSA-N
XLogP1.95
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate (CID 94779819) is ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate is CCOC(=O)[C@@H](C)NC(=O)c1ccc(N2CCC(C)=N2)cc1.
What is the InChIKey of ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
The InChIKey is IXXOGMPQOWMACA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-22-16(21)12(3)17-15(20)13-5-7-14(8-6-13)19-10-9-11(2)18-19/h5-8,12H,4,9-10H2,1-3H3,(H,17,20)/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate?
ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate has a molecular weight of 303.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]propanoate is sourced from PubChem (CID 94779819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).