5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one

C19H21BrN4O2 — CID 166628847

IUPAC5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c2CCC1Br
InChIInChI=1S/C19H21BrN4O2/c20-16-6-7-17-15(19(16)26)12-21-24(17)13-18(25)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-5,12,16H,6-11,13H2
InChIKeyYDOODXPQYLZHBM-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.12
Rot. Bonds3

About 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one

5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 166628847) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
PubChem CID166628847
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c2CCC1Br
InChIInChI=1S/C19H21BrN4O2/c20-16-6-7-17-15(19(16)26)12-21-24(17)13-18(25)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-5,12,16H,6-11,13H2
InChIKeyYDOODXPQYLZHBM-UHFFFAOYSA-N
XLogP2.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one (CID 166628847) is 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one is O=C1c2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c2CCC1Br.
What is the InChIKey of 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YDOODXPQYLZHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c20-16-6-7-17-15(19(16)26)12-21-24(17)13-18(25)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-5,12,16H,6-11,13H2.
What are the key properties of 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 417.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 166628847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).