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

C19H21BrN4O2 — CID 166635305

IUPAC5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cn(CC(=O)N3CCN(c4ccccc4)CC3)nc2CCC1Br
InChIInChI=1S/C19H21BrN4O2/c20-16-6-7-17-15(19(16)26)12-24(21-17)13-18(25)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-5,12,16H,6-11,13H2
InChIKeyQGZUQPLIIJAWDH-UHFFFAOYSA-N
MW417.31 g/mol
LogP2.12
Rot. Bonds3

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

5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 166635305) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
PubChem CID166635305
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cn(CC(=O)N3CCN(c4ccccc4)CC3)nc2CCC1Br
InChIInChI=1S/C19H21BrN4O2/c20-16-6-7-17-15(19(16)26)12-24(21-17)13-18(25)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-5,12,16H,6-11,13H2
InChIKeyQGZUQPLIIJAWDH-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'}

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

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

Launch Full Analysis

Related Compounds

5,5-Dibromo-2-(3-methylbenzoyl)-6,7-dihydroindazol-4-one
CID 166629911
5-bromo-2-(3-methylbenzoyl)-6,7-dihydro-5H-indazol-4-one
CID 166635353
1-[4-[4-[(1-Methyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl]phenyl]ethanone
CID 9303584
1-(4-Benzoylpiperazin-1-yl)-2-pyrazolo[1,5-a]pyridin-3-ylethane-1,2-dione
CID 155524838
1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
CID 166627075
5-bromo-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
CID 166628847
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one
CID 166636287
(4-(4-(Dimethylamino)benzoyl)piperazin-1-yl)(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 91629590
3-(2-Bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118695764
(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 118700091
(7S)-3-(2-bromoacetyl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
CID 157234238
5-Bromo-1,5,6,7-tetrahydro-1-phenyl-4H-indazol-4-one
CID 3599354

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one (CID 166635305) is 5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one is O=C1c2cn(CC(=O)N3CCN(c4ccccc4)CC3)nc2CCC1Br.
What is the InChIKey of 5-bromo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is QGZUQPLIIJAWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c20-16-6-7-17-15(19(16)26)12-24(21-17)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-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one?
5-bromo-2-[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-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 166635305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).