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

C43H33N5O2 — CID 22031836

IUPACethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1
InChIInChI=1S/C43H33N5O2/c1-2-50-42(49)32-23-21-31(22-24-32)41-37(33-25-26-40-45-28-39(47(40)29-33)38-20-12-13-27-44-38)30-48(46-41)43(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-30H,2H2,1H3
InChIKeyKWJDEIFVVRHITF-UHFFFAOYSA-N
MW651.77 g/mol
LogP8.94
Rot. Bonds9

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

ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate (PubChem CID 22031836) has the molecular formula C43H33N5O2 and a molecular weight of 651.77 g/mol. Its IUPAC name is ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate
PubChem CID22031836
Molecular FormulaC43H33N5O2
Molecular Weight651.77 g/mol
Exact Mass651.26
IUPAC Nameethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1
InChIInChI=1S/C43H33N5O2/c1-2-50-42(49)32-23-21-31(22-24-32)41-37(33-25-26-40-45-28-39(47(40)29-33)38-20-12-13-27-44-38)30-48(46-41)43(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-30H,2H2,1H3
InChIKeyKWJDEIFVVRHITF-UHFFFAOYSA-N
XLogP8.94
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
The IUPAC name of ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate (CID 22031836) is ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate is CCOC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2-c2ccc3ncc(-c4ccccn4)n3c2)cc1.
What is the InChIKey of ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
The InChIKey is KWJDEIFVVRHITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5O2/c1-2-50-42(49)32-23-21-31(22-24-32)41-37(33-25-26-40-45-28-39(47(40)29-33)38-20-12-13-27-44-38)30-48(46-41)43(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-30H,2H2,1H3.
What are the key properties of ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate?
ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate has a molecular weight of 651.77 g/mol, XLogP of 8.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-pyridin-2-ylimidazo[1,2-a]pyridin-6-yl)-1-tritylpyrazol-3-yl]benzoate is sourced from PubChem (CID 22031836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).