methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate

C21H20ClN3O3 — CID 51336055

IUPACmethyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-28-21(27)12-19(17-9-5-6-10-18(17)22)24-20(26)11-15-13-23-25(14-15)16-7-3-2-4-8-16/h2-10,13-14,19H,11-12H2,1H3,(H,24,26)
InChIKeyUSVSFHRZPYDFKB-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.49
Rot. Bonds7

About methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate

methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate (PubChem CID 51336055) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate
PubChem CID51336055
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Namemethyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1Cl
InChIInChI=1S/C21H20ClN3O3/c1-28-21(27)12-19(17-9-5-6-10-18(17)22)24-20(26)11-15-13-23-25(14-15)16-7-3-2-4-8-16/h2-10,13-14,19H,11-12H2,1H3,(H,24,26)
InChIKeyUSVSFHRZPYDFKB-UHFFFAOYSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-(2-chlorophenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 18287238
N-[1-(2-chlorophenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18146630
N-[1-(2-methoxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 16622310
methyl 3-(4-methoxyphenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 134015732
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
methyl (3S)-3-(2-chlorophenyl)-3-[(2-pyrazol-1-ylacetyl)amino]propanoate
CID 94017890
methyl 3-(2-chlorophenyl)-3-[3-(4-methoxyphenyl)propanoylamino]propanoate
CID 51256852
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
methyl 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]propanoate
CID 55440619
methyl (3R)-3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 29059511
methyl 3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 43147874
methyl (3S)-3-(2-chlorophenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94016801

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate (CID 51336055) is methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate is COC(=O)CC(NC(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1Cl.
What is the InChIKey of methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate?
The InChIKey is USVSFHRZPYDFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-21(27)12-19(17-9-5-6-10-18(17)22)24-20(26)11-15-13-23-25(14-15)16-7-3-2-4-8-16/h2-10,13-14,19H,11-12H2,1H3,(H,24,26).
What are the key properties of methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate?
methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate has a molecular weight of 397.86 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chlorophenyl)-3-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]propanoate is sourced from PubChem (CID 51336055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).