6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one

C18H19IN8O — CID 174331655

IUPAC6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one
SMILESO=C1N(c2ccn(CCI)n2)Cc2nc(-c3ccc(N4CCCC4)nc3)nn21
InChIInChI=1S/C18H19IN8O/c19-6-10-25-9-5-15(22-25)26-12-16-21-17(23-27(16)18(26)28)13-3-4-14(20-11-13)24-7-1-2-8-24/h3-5,9,11H,1-2,6-8,10,12H2
InChIKeyFQHQTGXHEHAWAJ-UHFFFAOYSA-N
MW490.31 g/mol
LogP2.56
Rot. Bonds5

About 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one

6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one (PubChem CID 174331655) has the molecular formula C18H19IN8O and a molecular weight of 490.31 g/mol. Its IUPAC name is 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one.

Molecular Properties

Compound Name6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one
PubChem CID174331655
Molecular FormulaC18H19IN8O
Molecular Weight490.31 g/mol
Exact Mass490.07
IUPAC Name6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one
SMILESO=C1N(c2ccn(CCI)n2)Cc2nc(-c3ccc(N4CCCC4)nc3)nn21
InChIInChI=1S/C18H19IN8O/c19-6-10-25-9-5-15(22-25)26-12-16-21-17(23-27(16)18(26)28)13-3-4-14(20-11-13)24-7-1-2-8-24/h3-5,9,11H,1-2,6-8,10,12H2
InChIKeyFQHQTGXHEHAWAJ-UHFFFAOYSA-N
XLogP2.56
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-6-(1,2-thiazol-5-yl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one;hydrochloride
CID 172915744
6-pyridin-3-yl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,2-c]imidazol-5-one;hydrofluoride
CID 171801653
4-(6-piperidin-1-yl-3-pyridinyl)aniline
CID 82119925
3-(6-pyrrolidin-1-yl-3-pyridinyl)-1,2,4-thiadiazole
CID 175911341
5-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-pyrrolidin-1-ylpyridine
CID 126818493
5-bromo-4-methyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole
CID 155143358
1-methyl-4-[[4-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]methyl]piperazine
CID 146252821
5-iodo-2-piperidin-1-ylpyridine
CID 44721358
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 51075276
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 141132498
N-cyclopropyl-3-methyl-7-(6-piperidin-1-yl-3-pyridinyl)-4H-pyrido[4,3-d]pyrimidin-5-amine
CID 66959667
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one?
The IUPAC name of 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one (CID 174331655) is 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one.
What is the SMILES notation for 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one?
The canonical SMILES for 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one is O=C1N(c2ccn(CCI)n2)Cc2nc(-c3ccc(N4CCCC4)nc3)nn21.
What is the InChIKey of 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one?
The InChIKey is FQHQTGXHEHAWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN8O/c19-6-10-25-9-5-15(22-25)26-12-16-21-17(23-27(16)18(26)28)13-3-4-14(20-11-13)24-7-1-2-8-24/h3-5,9,11H,1-2,6-8,10,12H2.
What are the key properties of 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one?
6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one has a molecular weight of 490.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-iodoethyl)pyrazol-3-yl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-7H-imidazo[1,5-b][1,2,4]triazol-5-one is sourced from PubChem (CID 174331655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).