ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate

C17H20BrN3O3 — CID 110170346

IUPACethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(-c2ccc(Br)cc2)c1N1CCOCC1
InChIInChI=1S/C17H20BrN3O3/c1-2-24-16(22)12-21-17(20-7-9-23-10-8-20)15(11-19-21)13-3-5-14(18)6-4-13/h3-6,11H,2,7-10,12H2,1H3
InChIKeyDGQSHCAHHMQGFH-UHFFFAOYSA-N
MW394.27 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate

ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate (PubChem CID 110170346) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate
PubChem CID110170346
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Nameethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(-c2ccc(Br)cc2)c1N1CCOCC1
InChIInChI=1S/C17H20BrN3O3/c1-2-24-16(22)12-21-17(20-7-9-23-10-8-20)15(11-19-21)13-3-5-14(18)6-4-13/h3-6,11H,2,7-10,12H2,1H3
InChIKeyDGQSHCAHHMQGFH-UHFFFAOYSA-N
XLogP2.71
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate 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 ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate (CID 110170346) is ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate is CCOC(=O)Cn1ncc(-c2ccc(Br)cc2)c1N1CCOCC1.
What is the InChIKey of ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate?
The InChIKey is DGQSHCAHHMQGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-2-24-16(22)12-21-17(20-7-9-23-10-8-20)15(11-19-21)13-3-5-14(18)6-4-13/h3-6,11H,2,7-10,12H2,1H3.
What are the key properties of ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate?
ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate has a molecular weight of 394.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-bromophenyl)-5-morpholin-4-ylpyrazol-1-yl]acetate is sourced from PubChem (CID 110170346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).