[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite

C14H14IN3O3 — CID 145116781

IUPAC[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite
SMILESO=C(COc1ccccc1)N1CCc2[nH]nc(OI)c2C1
InChIInChI=1S/C14H14IN3O3/c15-21-14-11-8-18(7-6-12(11)16-17-14)13(19)9-20-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
InChIKeyKNKWRLMMUMWXSQ-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.10
Rot. Bonds4

About [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite

[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite (PubChem CID 145116781) has the molecular formula C14H14IN3O3 and a molecular weight of 399.19 g/mol. Its IUPAC name is [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite.

Molecular Properties

Compound Name[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite
PubChem CID145116781
Molecular FormulaC14H14IN3O3
Molecular Weight399.19 g/mol
Exact Mass399.01
IUPAC Name[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite
SMILESO=C(COc1ccccc1)N1CCc2[nH]nc(OI)c2C1
InChIInChI=1S/C14H14IN3O3/c15-21-14-11-8-18(7-6-12(11)16-17-14)13(19)9-20-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17)
InChIKeyKNKWRLMMUMWXSQ-UHFFFAOYSA-N
XLogP2.10
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 121442780
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-phenoxybutan-1-one
CID 108750234
1-[2-(2-hydroxyethyl)-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone
CID 121435105
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-pyrimidin-4-yloxyethanone
CID 121442732
1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone
CID 140909739
1-(3-anilino-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-methoxyethanone
CID 95828317
1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-quinazolin-4-yloxyethanone
CID 39834425
[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone
CID 46994987
1-(3-amino-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)-2-(4-chlorophenoxy)ethanone
CID 84579523
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite?
The IUPAC name of [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite (CID 145116781) is [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite.
What is the SMILES notation for [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite?
The canonical SMILES for [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite is O=C(COc1ccccc1)N1CCc2[nH]nc(OI)c2C1.
What is the InChIKey of [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite?
The InChIKey is KNKWRLMMUMWXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O3/c15-21-14-11-8-18(7-6-12(11)16-17-14)13(19)9-20-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,17).
What are the key properties of [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite?
[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite has a molecular weight of 399.19 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite is sourced from PubChem (CID 145116781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).