5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine

C20H20N7OP — CID 163933665

IUPAC5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine
SMILESCP(C)(=O)Cn1ccc(-c2cnc3nnn(Cc4ccc5cccn5c4)c3n2)c1
InChIInChI=1S/C20H20N7OP/c1-29(2,28)14-25-9-7-16(13-25)18-10-21-19-20(22-18)27(24-23-19)12-15-5-6-17-4-3-8-26(17)11-15/h3-11,13H,12,14H2,1-2H3
InChIKeyOCJQFAWGYWHNTE-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.57
Rot. Bonds5

About 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine

5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine (PubChem CID 163933665) has the molecular formula C20H20N7OP and a molecular weight of 405.40 g/mol. Its IUPAC name is 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine.

Molecular Properties

Compound Name5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine
PubChem CID163933665
Molecular FormulaC20H20N7OP
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine
SMILESCP(C)(=O)Cn1ccc(-c2cnc3nnn(Cc4ccc5cccn5c4)c3n2)c1
InChIInChI=1S/C20H20N7OP/c1-29(2,28)14-25-9-7-16(13-25)18-10-21-19-20(22-18)27(24-23-19)12-15-5-6-17-4-3-8-26(17)11-15/h3-11,13H,12,14H2,1-2H3
InChIKeyOCJQFAWGYWHNTE-UHFFFAOYSA-N
XLogP3.57
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 163920046
5-(3-dimethylphosphorylphenyl)-3-(2-indolizin-6-ylpropan-2-yl)triazolo[4,5-b]pyrazine
CID 163825865
7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 163677939
3-diazenyl-6-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]-N-(indolizin-6-ylmethyl)pyrazin-2-amine;N-(4-dimethylphosphoryl-3-fluorophenyl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine;6-[[5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;5-(3-dimethylphosphorylphenyl)-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine;N-(4-dimethylphosphorylphenyl)-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine;6-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 163499522
2-[4-[3-(imidazo[1,2-a]pyridin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]acetonitrile
CID 53261693
6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline
CID 59341841
3-[(3-chloroimidazo[1,2-a]pyridin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 53262254
5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine
CID 163920050
3-phenyl-6-[(5-phenyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline
CID 86566655
3-[difluoro(indolizin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine;3-[difluoro(indolizin-6-yl)methyl]-6-[4-[ethyl(methoxy)phosphoryl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro(indolizin-6-yl)methyl]-6-[3-[methoxy(methyl)phosphoryl]phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;5-[4-[ethyl(methoxy)phosphoryl]phenyl]-3-(1-indolizin-6-ylethyl)triazolo[4,5-b]pyrazine;3-[(3-fluoroindolizin-6-yl)methyl]-5-[4-[methoxy(methyl)phosphoryl]phenyl]triazolo[4,5-b]pyrazine;6-[[5-[methoxy(methyl)phosphoryl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline;6-[1-[5-[4-[methyl(propan-2-yloxy)phosphoryl]phenyl]triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 163920044
methanesulfonic acid;2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 24852079
3-[difluoro(imidazo[1,2-a]pyridin-6-yl)methyl]-5-[1-(dimethylphosphorylmethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 146941810

Frequently Asked Questions

What is the IUPAC name of 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine?
The IUPAC name of 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine (CID 163933665) is 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine.
What is the SMILES notation for 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine?
The canonical SMILES for 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine is CP(C)(=O)Cn1ccc(-c2cnc3nnn(Cc4ccc5cccn5c4)c3n2)c1.
What is the InChIKey of 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine?
The InChIKey is OCJQFAWGYWHNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N7OP/c1-29(2,28)14-25-9-7-16(13-25)18-10-21-19-20(22-18)27(24-23-19)12-15-5-6-17-4-3-8-26(17)11-15/h3-11,13H,12,14H2,1-2H3.
What are the key properties of 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine?
5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine has a molecular weight of 405.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(dimethylphosphorylmethyl)pyrrol-3-yl]-3-(indolizin-6-ylmethyl)triazolo[4,5-b]pyrazine is sourced from PubChem (CID 163933665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).