6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one

C35H25BrN4O — CID 137006665

IUPAC6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4[nH]c(=O)c(Br)cc4cc23)ccn1
InChIInChI=1S/C35H25BrN4O/c1-23-19-24(17-18-37-23)33-29-20-25-21-30(36)34(41)38-31(25)22-32(29)40(39-33)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-22H,1H3,(H,38,41)
InChIKeyKSOZYAZTYKEURF-UHFFFAOYSA-N
MW597.52 g/mol
LogP7.85
Rot. Bonds5

About 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one

6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one (PubChem CID 137006665) has the molecular formula C35H25BrN4O and a molecular weight of 597.52 g/mol. Its IUPAC name is 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one.

Molecular Properties

Compound Name6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
PubChem CID137006665
Molecular FormulaC35H25BrN4O
Molecular Weight597.52 g/mol
Exact Mass596.12
IUPAC Name6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one
SMILESCc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4[nH]c(=O)c(Br)cc4cc23)ccn1
InChIInChI=1S/C35H25BrN4O/c1-23-19-24(17-18-37-23)33-29-20-25-21-30(36)34(41)38-31(25)22-32(29)40(39-33)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-22H,1H3,(H,38,41)
InChIKeyKSOZYAZTYKEURF-UHFFFAOYSA-N
XLogP7.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 102594000
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
The IUPAC name of 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one (CID 137006665) is 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one.
What is the SMILES notation for 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
The canonical SMILES for 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4[nH]c(=O)c(Br)cc4cc23)ccn1.
What is the InChIKey of 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
The InChIKey is KSOZYAZTYKEURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrN4O/c1-23-19-24(17-18-37-23)33-29-20-25-21-30(36)34(41)38-31(25)22-32(29)40(39-33)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-22H,1H3,(H,38,41).
What are the key properties of 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one?
6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one has a molecular weight of 597.52 g/mol, XLogP of 7.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methyl-4-pyridinyl)-1-trityl-8H-pyrazolo[4,5-g]quinolin-7-one is sourced from PubChem (CID 137006665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).