5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one

C26H21BrN2O — CID 53387398

IUPAC5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2CCC1Br
InChIInChI=1S/C26H21BrN2O/c27-23-16-17-24-22(25(23)30)18-29(28-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,18,23H,16-17H2
InChIKeyXLCARCXYWMVCKG-UHFFFAOYSA-N
MW457.37 g/mol
LogP5.62
Rot. Bonds4

About 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one

5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one (PubChem CID 53387398) has the molecular formula C26H21BrN2O and a molecular weight of 457.37 g/mol. Its IUPAC name is 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one
PubChem CID53387398
Molecular FormulaC26H21BrN2O
Molecular Weight457.37 g/mol
Exact Mass456.08
IUPAC Name5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2CCC1Br
InChIInChI=1S/C26H21BrN2O/c27-23-16-17-24-22(25(23)30)18-29(28-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,18,23H,16-17H2
InChIKeyXLCARCXYWMVCKG-UHFFFAOYSA-N
XLogP5.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-trityl-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-4-one
CID 146591462
4-methyl-1-tritylpyrazole-3-carbaldehyde
CID 91588623
3-methyl-1-tritylpyrazole
CID 71182235
3-(3-methyl-2,5-dihydropyrrol-1-yl)-1-tritylpyrazole
CID 126655655
[1-(1-tritylpyrazol-3-yl)pyrrolidin-3-yl] methanesulfonate
CID 126655421
2-(1-tritylpyrazol-3-yl)benzaldehyde
CID 172553002
(1-tritylpyrazol-3-yl)methanol
CID 14239709
4-bromo-3-(2,6-difluorophenyl)-1-tritylpyrazole
CID 22032496
4-bromo-3-(4-chlorophenyl)-1-tritylpyrazole
CID 22031759
1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde
CID 139997626
4-bromo-6-fluoro-2-tritylindazole
CID 163220671
2-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 18941101

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one (CID 53387398) is 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one is O=C1c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)nc2CCC1Br.
What is the InChIKey of 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is XLCARCXYWMVCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O/c27-23-16-17-24-22(25(23)30)18-29(28-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,18,23H,16-17H2.
What are the key properties of 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one?
5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 457.37 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-trityl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 53387398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).