methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate

C42H31N5O2 — CID 22032259

IUPACmethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1
InChIInChI=1S/C42H31N5O2/c1-49-41(48)31-22-20-30(21-23-31)40-36(32-24-25-39-44-27-38(46(39)28-32)37-19-11-12-26-43-37)29-47(45-40)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-29H,1H3
InChIKeyADZDWJCVNBWLEZ-UHFFFAOYSA-N
MW637.74 g/mol
LogP8.55
Rot. Bonds8

About methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate

methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate (PubChem CID 22032259) has the molecular formula C42H31N5O2 and a molecular weight of 637.74 g/mol. Its IUPAC name is methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate
PubChem CID22032259
Molecular FormulaC42H31N5O2
Molecular Weight637.74 g/mol
Exact Mass637.25
IUPAC Namemethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1
InChIInChI=1S/C42H31N5O2/c1-49-41(48)31-22-20-30(21-23-31)40-36(32-24-25-39-44-27-38(46(39)28-32)37-19-11-12-26-43-37)29-47(45-40)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-29H,1H3
InChIKeyADZDWJCVNBWLEZ-UHFFFAOYSA-N
XLogP8.55
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate 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

6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
5-[4-(1,5-dimethylpyrazol-4-yl)-2-methylphenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 156596357
N-[[3-[4-[(dimethylamino)methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methyl]-N-methyl-5-[3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)-2-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 156596359
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
Methyl 9-(3-purin-7-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397331
4-[8-Morpholin-4-yl-2-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728248
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Ethyl 3-(3-(4-(1,3,4-oxadiazol-2-yl)phenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486208
6-[4-(Hydroxymethyl)phenyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600114
6-(4-Acetylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600676
6-(4-Phenylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
The IUPAC name of methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate (CID 22032259) is methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1.
What is the InChIKey of methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
The InChIKey is ADZDWJCVNBWLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5O2/c1-49-41(48)31-22-20-30(21-23-31)40-36(32-24-25-39-44-27-38(46(39)28-32)37-19-11-12-26-43-37)29-47(45-40)42(33-13-5-2-6-14-33,34-15-7-3-8-16-34)35-17-9-4-10-18-35/h2-29H,1H3.
What are the key properties of methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate has a molecular weight of 637.74 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate is sourced from PubChem (CID 22032259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).