3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C13H12BrN5O2 — CID 21067039

IUPAC3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1
InChIInChI=1S/C13H12BrN5O2/c1-21-12-5-11(19-13(17-12)10(14)7-16-19)15-6-9-3-2-4-18(20)8-9/h2-5,7-8,15H,6H2,1H3
InChIKeyKBHUDZWRGJMCPE-UHFFFAOYSA-N
MW350.18 g/mol
LogP1.75
Rot. Bonds4

About 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067039) has the molecular formula C13H12BrN5O2 and a molecular weight of 350.18 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067039
Molecular FormulaC13H12BrN5O2
Molecular Weight350.18 g/mol
Exact Mass349.02
IUPAC Name3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1
InChIInChI=1S/C13H12BrN5O2/c1-21-12-5-11(19-13(17-12)10(14)7-16-19)15-6-9-3-2-4-18(20)8-9/h2-5,7-8,15H,6H2,1H3
InChIKeyKBHUDZWRGJMCPE-UHFFFAOYSA-N
XLogP1.75
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 58812679
CID 89057909
CID 89057909
3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
CID 143090328
(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol
CID 58812673
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol
CID 145499943
CID 70806434
CID 70806434
5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol
CID 158513358
10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine
CID 171844478
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 90047975
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067039) is 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is COc1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KBHUDZWRGJMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2/c1-21-12-5-11(19-13(17-12)10(14)7-16-19)15-6-9-3-2-4-18(20)8-9/h2-5,7-8,15H,6H2,1H3.
What are the key properties of 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 350.18 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).