4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium

C15H14BrN3O — CID 123822215

IUPAC4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium
SMILESCCC(c1ccccc1)n1ncc2c(Br)c[n+]([O-])cc21
InChIInChI=1S/C15H14BrN3O/c1-2-14(11-6-4-3-5-7-11)19-15-10-18(20)9-13(16)12(15)8-17-19/h3-10,14H,2H2,1H3
InChIKeyTZZDCTPZBZBXJN-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.43
Rot. Bonds3

About 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium

4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium (PubChem CID 123822215) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium.

Molecular Properties

Compound Name4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium
PubChem CID123822215
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium
SMILESCCC(c1ccccc1)n1ncc2c(Br)c[n+]([O-])cc21
InChIInChI=1S/C15H14BrN3O/c1-2-14(11-6-4-3-5-7-11)19-15-10-18(20)9-13(16)12(15)8-17-19/h3-10,14H,2H2,1H3
InChIKeyTZZDCTPZBZBXJN-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-1-propan-2-ylindazole
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5-(4-methoxy-4-methylpentoxy)-1-(1-phenylpropyl)indazole
CID 142348409
3-indazol-1-yl-N-methyl-3-phenylpropan-1-amine
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1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-2-phenylbutan-1-amine
CID 105042151
3-indazol-1-yl-3-phenylpropanenitrile
CID 55117824
5-iodo-1-(1-phenylpropyl)benzimidazol-2-amine
CID 66081206
1-[1-(3-chlorophenyl)propyl]-4-methylpyrazol-5-amine
CID 43148085
5-phenyl-3-(1-phenylpropyl)-1,2-dihydrotriazole
CID 170069547
1-[(1R)-1-phenylpropyl]azepane
CID 97315480

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium?
The IUPAC name of 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium (CID 123822215) is 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium.
What is the SMILES notation for 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium?
The canonical SMILES for 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium is CCC(c1ccccc1)n1ncc2c(Br)c[n+]([O-])cc21.
What is the InChIKey of 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium?
The InChIKey is TZZDCTPZBZBXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-2-14(11-6-4-3-5-7-11)19-15-10-18(20)9-13(16)12(15)8-17-19/h3-10,14H,2H2,1H3.
What are the key properties of 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium?
4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium has a molecular weight of 332.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-oxido-1-(1-phenylpropyl)pyrazolo[3,4-c]pyridin-6-ium is sourced from PubChem (CID 123822215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).