1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone

C36H28N4O — CID 69363577

IUPAC1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)c2c1ccc1nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C36H28N4O/c1-25-18-20-30(21-19-25)40-35-31(34(38-40)26(2)41)22-23-33-32(35)24-39(37-33)36(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,1-2H3
InChIKeyMOSKSDVGBUPAKU-UHFFFAOYSA-N
MW532.65 g/mol
LogP7.73
Rot. Bonds6

About 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone

1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone (PubChem CID 69363577) has the molecular formula C36H28N4O and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone
PubChem CID69363577
Molecular FormulaC36H28N4O
Molecular Weight532.65 g/mol
Exact Mass532.23
IUPAC Name1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(C)cc2)c2c1ccc1nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C36H28N4O/c1-25-18-20-30(21-19-25)40-35-31(34(38-40)26(2)41)22-23-33-32(35)24-39(37-33)36(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,1-2H3
InChIKeyMOSKSDVGBUPAKU-UHFFFAOYSA-N
XLogP7.73
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone (CID 69363577) is 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(C)cc2)c2c1ccc1nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone?
The InChIKey is MOSKSDVGBUPAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O/c1-25-18-20-30(21-19-25)40-35-31(34(38-40)26(2)41)22-23-33-32(35)24-39(37-33)36(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-24H,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone?
1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone has a molecular weight of 532.65 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-7-tritylpyrazolo[5,4-e]indazol-3-yl]ethanone is sourced from PubChem (CID 69363577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).