[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite

C19H19IN4O2S — CID 142117611

IUPAC[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
SMILESO=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCCC(OI)C1
InChIInChI=1S/C19H19IN4O2S/c20-26-14-7-4-9-23(12-14)18(25)17(13-5-2-1-3-6-13)24-10-8-16-15(19(24)27)11-21-22-16/h1-3,5-6,8,10-11,14,17H,4,7,9,12H2,(H,21,22)
InChIKeyZKUOOBYBFZWLBD-UHFFFAOYSA-N
MW494.36 g/mol
LogP4.04
Rot. Bonds4

About [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite

[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite (PubChem CID 142117611) has the molecular formula C19H19IN4O2S and a molecular weight of 494.36 g/mol. Its IUPAC name is [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite.

Molecular Properties

Compound Name[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
PubChem CID142117611
Molecular FormulaC19H19IN4O2S
Molecular Weight494.36 g/mol
Exact Mass494.03
IUPAC Name[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite
SMILESO=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCCC(OI)C1
InChIInChI=1S/C19H19IN4O2S/c20-26-14-7-4-9-23(12-14)18(25)17(13-5-2-1-3-6-13)24-10-8-16-15(19(24)27)11-21-22-16/h1-3,5-6,8,10-11,14,17H,4,7,9,12H2,(H,21,22)
InChIKeyZKUOOBYBFZWLBD-UHFFFAOYSA-N
XLogP4.04
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 142117594
1-(azepan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone;uranium
CID 142117595
1-(azocan-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 10177885
5-[2-(3-hydroxypyrrolidin-1-yl)-2-oxo-1-phenylethyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 169109593
1-(4,4-dimethylpiperidin-1-yl)-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 59894333
1-morpholin-4-yl-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 169109612
2-phenyl-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 86773370
1-[2-(3-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]piperidin-2-one
CID 75420204
(3R)-1-[(2S)-2-(2-oxopiperidin-1-yl)-2-phenylacetyl]piperidine-3-carboxylic acid
CID 99638802
1-[4-(1-hydroxyethyl)-4-phenylpiperidin-1-yl]-2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)ethanone
CID 142117600
2,2-diphenyl-1-(3-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 122161054
(3R)-1-[(2S)-2-cyclopentyloxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 99638949

Frequently Asked Questions

What is the IUPAC name of [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite?
The IUPAC name of [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite (CID 142117611) is [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite.
What is the SMILES notation for [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite?
The canonical SMILES for [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite is O=C(C(c1ccccc1)n1ccc2[nH]ncc2c1=S)N1CCCC(OI)C1.
What is the InChIKey of [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite?
The InChIKey is ZKUOOBYBFZWLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O2S/c20-26-14-7-4-9-23(12-14)18(25)17(13-5-2-1-3-6-13)24-10-8-16-15(19(24)27)11-21-22-16/h1-3,5-6,8,10-11,14,17H,4,7,9,12H2,(H,21,22).
What are the key properties of [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite?
[1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite has a molecular weight of 494.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[4,5-c]pyridin-5-yl)acetyl]piperidin-3-yl] hypoiodite is sourced from PubChem (CID 142117611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).