[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C15H18IN5S — CID 144568328

IUPAC[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCc1cn(SI)c2ncc(-c3cnn(CCN(C)C)c3)cc12
InChIInChI=1S/C15H18IN5S/c1-11-9-21(22-16)15-14(11)6-12(7-17-15)13-8-18-20(10-13)5-4-19(2)3/h6-10H,4-5H2,1-3H3
InChIKeyABVGKHSZQJMUMK-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.62
Rot. Bonds5

About [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 144568328) has the molecular formula C15H18IN5S and a molecular weight of 427.32 g/mol. Its IUPAC name is [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID144568328
Molecular FormulaC15H18IN5S
Molecular Weight427.32 g/mol
Exact Mass427.03
IUPAC Name[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCc1cn(SI)c2ncc(-c3cnn(CCN(C)C)c3)cc12
InChIInChI=1S/C15H18IN5S/c1-11-9-21(22-16)15-14(11)6-12(7-17-15)13-8-18-20(10-13)5-4-19(2)3/h6-10H,4-5H2,1-3H3
InChIKeyABVGKHSZQJMUMK-UHFFFAOYSA-N
XLogP3.62
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-(4-phenylpyrazol-1-yl)ethanamine
CID 62769889
2-[4-[5-iodo-6-(1H-pyrrol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 90035334
2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 159302809
2-[4-[3-[2-(aminomethyl)-6-ethylpyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 67402388
4-[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-ethyl-N-methylpyrimidin-2-amine
CID 58425504
N,N-dimethyl-2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethanamine
CID 167367037
5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-amine
CID 161006901
N,N-dimethyl-2-(4-propan-2-ylpyrazol-1-yl)ethanamine
CID 59186257
N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine
CID 59320446
2-[4-[amino(methyl)amino]pyrazol-1-yl]-N,N-dimethylethanamine
CID 134518076
5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 175067202
[5-bromo-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 144568326

Frequently Asked Questions

What is the IUPAC name of [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 144568328) is [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is Cc1cn(SI)c2ncc(-c3cnn(CCN(C)C)c3)cc12.
What is the InChIKey of [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is ABVGKHSZQJMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN5S/c1-11-9-21(22-16)15-14(11)6-12(7-17-15)13-8-18-20(10-13)5-4-19(2)3/h6-10H,4-5H2,1-3H3.
What are the key properties of [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 427.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-3-methylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 144568328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).