1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone

C22H24N3O3+ — CID 140909739

IUPAC1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCc2c(c(-c3ccccc3)[nH][n+]2CCO)C1
InChIInChI=1S/C22H23N3O3/c26-14-13-25-20-11-12-24(21(27)16-28-18-9-5-2-6-10-18)15-19(20)22(23-25)17-7-3-1-4-8-17/h1-10,26H,11-16H2/p+1
InChIKeyXUEQNPBTWLACCO-UHFFFAOYSA-O
MW378.45 g/mol
LogP1.93
Rot. Bonds6

About 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone

1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone (PubChem CID 140909739) has the molecular formula C22H24N3O3+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone
PubChem CID140909739
Molecular FormulaC22H24N3O3+
Molecular Weight378.45 g/mol
Exact Mass378.18
IUPAC Name1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCc2c(c(-c3ccccc3)[nH][n+]2CCO)C1
InChIInChI=1S/C22H23N3O3/c26-14-13-25-20-11-12-24(21(27)16-28-18-9-5-2-6-10-18)15-19(20)22(23-25)17-7-3-1-4-8-17/h1-10,26H,11-16H2/p+1
InChIKeyXUEQNPBTWLACCO-UHFFFAOYSA-O
XLogP1.93
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-hydroxyethyl)-3-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone
CID 121435105
[5-(2-phenoxyacetyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl] hypoiodite
CID 145116781
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(4-methylphenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 121442780
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-[1-(cyclopropylmethyl)-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone
CID 71837214
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 2-phenoxyacetate
CID 9018269
N-[5-(2-phenoxyacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525102
2-phenoxy-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84580494
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone?
The IUPAC name of 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone (CID 140909739) is 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCc2c(c(-c3ccccc3)[nH][n+]2CCO)C1.
What is the InChIKey of 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone?
The InChIKey is XUEQNPBTWLACCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O3/c26-14-13-25-20-11-12-24(21(27)16-28-18-9-5-2-6-10-18)15-19(20)22(23-25)17-7-3-1-4-8-17/h1-10,26H,11-16H2/p+1.
What are the key properties of 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone?
1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone has a molecular weight of 378.45 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyethyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]-2-phenoxyethanone is sourced from PubChem (CID 140909739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).