(E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal

C56H43N7O — CID 130431228

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal
SMILESO=C/C=C(/c1cnn(Cc2ccccc2)c1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H43N7O/c64-37-36-50(43-39-57-62(41-43)40-42-22-8-1-9-23-42)51-38-52(59-55(44-24-10-2-11-25-44,45-26-12-3-13-27-45)46-28-14-4-15-29-46)58-54-53(51)60-61-63(54)56(47-30-16-5-17-31-47,48-32-18-6-19-33-48)49-34-20-7-21-35-49/h1-39,41H,40H2,(H,58,59)/b50-36-
InChIKeyJQBMOMRQESEORU-WFAFJODYSA-N
MW830.01 g/mol
LogP10.95
Rot. Bonds14

About (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal

(E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal (PubChem CID 130431228) has the molecular formula C56H43N7O and a molecular weight of 830.01 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal
PubChem CID130431228
Molecular FormulaC56H43N7O
Molecular Weight830.01 g/mol
Exact Mass829.35
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal
SMILESO=C/C=C(/c1cnn(Cc2ccccc2)c1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C56H43N7O/c64-37-36-50(43-39-57-62(41-43)40-42-22-8-1-9-23-42)51-38-52(59-55(44-24-10-2-11-25-44,45-26-12-3-13-27-45)46-28-14-4-15-29-46)58-54-53(51)60-61-63(54)56(47-30-16-5-17-31-47,48-32-18-6-19-33-48)49-34-20-7-21-35-49/h1-39,41H,40H2,(H,58,59)/b50-36-
InChIKeyJQBMOMRQESEORU-WFAFJODYSA-N
XLogP10.95
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.01
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-[ethyl(methyl)amino]acetamide
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6-Phenyl-N-(Pyridin-4-Yl)pyrrolo[2,1-F][1,2,4]triazin-4-Amine
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3-[2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-1,1-diphenylurea
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N-[3-(1H-imidazol-1-yl)propyl]-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
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N-(Phenyl)-1H-pyrazol-4-yl]-1-(phenylsulfonyl)-1H-pyrrolo-[2,3-b]pyridin-2-yl]phenyl}acetamide
CID 46888680
5-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063146
6-phenyl-N-(6-pyrrolidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-8-amine
CID 71459019
N-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-yl)-6-phenylimidazo[1,2-b]pyridazin-8-amine
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US10214537, Example 8
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal (CID 130431228) is (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal is O=C/C=C(/c1cnn(Cc2ccccc2)c1)c1cc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc2c1nnn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
The InChIKey is JQBMOMRQESEORU-WFAFJODYSA-N. The full InChI is InChI=1S/C56H43N7O/c64-37-36-50(43-39-57-62(41-43)40-42-22-8-1-9-23-42)51-38-52(59-55(44-24-10-2-11-25-44,45-26-12-3-13-27-45)46-28-14-4-15-29-46)58-54-53(51)60-61-63(54)56(47-30-16-5-17-31-47,48-32-18-6-19-33-48)49-34-20-7-21-35-49/h1-39,41H,40H2,(H,58,59)/b50-36-.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal?
(E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal has a molecular weight of 830.01 g/mol, XLogP of 10.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-3-[3-trityl-5-(tritylamino)triazolo[4,5-b]pyridin-7-yl]prop-2-enal is sourced from PubChem (CID 130431228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).