methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate

C17H20ClN3O3 — CID 51100517

IUPACmethyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate
SMILESCOC(=O)CC(NC(=O)CCCn1cccn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-24-17(23)12-15(13-5-7-14(18)8-6-13)20-16(22)4-2-10-21-11-3-9-19-21/h3,5-9,11,15H,2,4,10,12H2,1H3,(H,20,22)
InChIKeyZDRKMCFPBNWMBD-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.74
Rot. Bonds8

About methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate

methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate (PubChem CID 51100517) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate
PubChem CID51100517
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Namemethyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate
SMILESCOC(=O)CC(NC(=O)CCCn1cccn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-24-17(23)12-15(13-5-7-14(18)8-6-13)20-16(22)4-2-10-21-11-3-9-19-21/h3,5-9,11,15H,2,4,10,12H2,1H3,(H,20,22)
InChIKeyZDRKMCFPBNWMBD-UHFFFAOYSA-N
XLogP2.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate (CID 51100517) is methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate is COC(=O)CC(NC(=O)CCCn1cccn1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate?
The InChIKey is ZDRKMCFPBNWMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-24-17(23)12-15(13-5-7-14(18)8-6-13)20-16(22)4-2-10-21-11-3-9-19-21/h3,5-9,11,15H,2,4,10,12H2,1H3,(H,20,22).
What are the key properties of methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate?
methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate has a molecular weight of 349.82 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-3-(4-pyrazol-1-ylbutanoylamino)propanoate is sourced from PubChem (CID 51100517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).