methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate

C15H16ClN3O3 — CID 94017890

IUPACmethyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)Cn1cccn1)c1ccccc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-22-15(21)9-13(11-5-2-3-6-12(11)16)18-14(20)10-19-8-4-7-17-19/h2-8,13H,9-10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyLMEKCQGUBZAHFO-ZDUSSCGKSA-N
MW321.76 g/mol
LogP1.96
Rot. Bonds6

About methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate

methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate (PubChem CID 94017890) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
PubChem CID94017890
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namemethyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)Cn1cccn1)c1ccccc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-22-15(21)9-13(11-5-2-3-6-12(11)16)18-14(20)10-19-8-4-7-17-19/h2-8,13H,9-10H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyLMEKCQGUBZAHFO-ZDUSSCGKSA-N
XLogP1.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94016801
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate
CID 51336055
methyl 3-(2-chlorophenyl)-3-(5-methoxypentanoylamino)propanoate
CID 86871718
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590005
methyl (3R)-3-(2-chlorophenyl)-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 38590001
methyl (3S)-3-(2-chlorophenyl)-3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]propanoate
CID 38591349
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 3-(2-chlorophenyl)-3-[3-(4-fluorophenyl)butanoylamino]propanoate
CID 55925524
methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate
CID 55455257
N-(2,6-dichlorophenyl)-2-pyrazol-1-ylacetamide
CID 110690005

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate?
The IUPAC name of methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate (CID 94017890) is methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate is COC(=O)C[C@H](NC(=O)Cn1cccn1)c1ccccc1Cl.
What is the InChIKey of methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate?
The InChIKey is LMEKCQGUBZAHFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-22-15(21)9-13(11-5-2-3-6-12(11)16)18-14(20)10-19-8-4-7-17-19/h2-8,13H,9-10H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate?
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate has a molecular weight of 321.76 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate is sourced from PubChem (CID 94017890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).