ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C32H26N4O2 — CID 70331599

IUPACethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1
InChIInChI=1S/C32H26N4O2/c1-2-38-31(37)23-18-28-29(21-34-30(28)33-19-23)24-20-35-36(22-24)32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-22H,2H2,1H3,(H,33,34)
InChIKeyNVKQINCEBKBWQW-UHFFFAOYSA-N
MW498.59 g/mol
LogP6.44
Rot. Bonds7

About ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 70331599) has the molecular formula C32H26N4O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID70331599
Molecular FormulaC32H26N4O2
Molecular Weight498.59 g/mol
Exact Mass498.21
IUPAC Nameethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1
InChIInChI=1S/C32H26N4O2/c1-2-38-31(37)23-18-28-29(21-34-30(28)33-19-23)24-20-35-36(22-24)32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-22H,2H2,1H3,(H,33,34)
InChIKeyNVKQINCEBKBWQW-UHFFFAOYSA-N
XLogP6.44
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 67588144
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
ethyl 1-tritylindazole-5-carboxylate
CID 141079156
ethyl 5-[(1-hydroxy-2-phenylpropan-2-yl)carbamoyl]-6-methylpyridine-3-carboxylate
CID 167976323
ethyl 4-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]benzoate
CID 57477744
ethyl 3-[(1-ethyl-5-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 6465250
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 5-hydroxyquinoline-3-carboxylate
CID 135618214
ethyl 3-(4-phenylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 67788100
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 3-(4-methylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 134853494
diethyl pyrido[2,3-b]indole-3,9-dicarboxylate
CID 11723020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 70331599) is ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1.
What is the InChIKey of ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NVKQINCEBKBWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2/c1-2-38-31(37)23-18-28-29(21-34-30(28)33-19-23)24-20-35-36(22-24)32(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-22H,2H2,1H3,(H,33,34).
What are the key properties of ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 70331599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).