1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone

C19H16BrN6O+ — CID 58828967

IUPAC1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
SMILESCC(=O)[n+]1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1
InChIInChI=1S/C19H16BrN6O/c1-13(27)25-7-4-15(5-8-25)17-9-18(22-11-14-3-2-6-21-10-14)26-19(24-17)16(20)12-23-26/h2-10,12,22H,11H2,1H3/q+1
InChIKeyGNDKUKBEUZWOCK-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.11
Rot. Bonds4

About 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone

1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone (PubChem CID 58828967) has the molecular formula C19H16BrN6O+ and a molecular weight of 424.28 g/mol. Its IUPAC name is 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
PubChem CID58828967
Molecular FormulaC19H16BrN6O+
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Name1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
SMILESCC(=O)[n+]1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1
InChIInChI=1S/C19H16BrN6O/c1-13(27)25-7-4-15(5-8-25)17-9-18(22-11-14-3-2-6-21-10-14)26-19(24-17)16(20)12-23-26/h2-10,12,22H,11H2,1H3/q+1
InChIKeyGNDKUKBEUZWOCK-UHFFFAOYSA-N
XLogP3.11
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-(2-bromophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066638
3-bromo-5-tert-butylsulfanyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067175
2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylpropan-1-ol
CID 11292240
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158192871
[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol;[7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methanol
CID 157262286
(2R)-2-amino-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 70806600
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
3-bromo-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;pyridine
CID 143440446
2-[(1S)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
CID 58781382
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
3-bromo-5-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone (CID 58828967) is 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone is CC(=O)[n+]1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1.
What is the InChIKey of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone?
The InChIKey is GNDKUKBEUZWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN6O/c1-13(27)25-7-4-15(5-8-25)17-9-18(22-11-14-3-2-6-21-10-14)26-19(24-17)16(20)12-23-26/h2-10,12,22H,11H2,1H3/q+1.
What are the key properties of 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone?
1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone has a molecular weight of 424.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone is sourced from PubChem (CID 58828967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).