3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C19H16BrClN5O2+ — CID 21067195

IUPAC3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1c(Cl)cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O
InChIInChI=1S/C19H16BrClN5O2/c1-28-19-15(21)7-12(11-25(19)27)9-22-17-8-16(13-5-3-2-4-6-13)24-18-14(20)10-23-26(17)18/h2-8,10-11,22,27H,9H2,1H3/q+1
InChIKeyZDJMOKONSJBAIS-UHFFFAOYSA-N
MW461.73 g/mol
LogP3.96
Rot. Bonds5

About 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067195) has the molecular formula C19H16BrClN5O2+ and a molecular weight of 461.73 g/mol. Its IUPAC name is 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067195
Molecular FormulaC19H16BrClN5O2+
Molecular Weight461.73 g/mol
Exact Mass460.02
IUPAC Name3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1c(Cl)cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O
InChIInChI=1S/C19H16BrClN5O2/c1-28-19-15(21)7-12(11-25(19)27)9-22-17-8-16(13-5-3-2-4-6-13)24-18-14(20)10-23-26(17)18/h2-8,10-11,22,27H,9H2,1H3/q+1
InChIKeyZDJMOKONSJBAIS-UHFFFAOYSA-N
XLogP3.96
TPSA75.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.73
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{4-[5-chloro-7-(cyclopropylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinyl}-N-cyclopentylamine
CID 10277152
N-{4-[5-chloro-7-(cyclopentylamino)-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinyl}-N-cyclopentylamine
CID 10278790
N-[(3-chlorophenyl) methyl]-3-(6-methoxy-3-pyridyl)imidazo [1,2-b]pyridazin-6-amine
CID 45489227
4-[8-chloro-3-(cyclopropylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 66785393
[5-(4-Methoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-(2-pyridin-4-yl-ethyl)-amine
CID 649273
1-(3-chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033972
3-bromo-5-(2-chlorophenyl)-N-((pyridin-3-yloxy)methyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44444385
6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
CID 134145381
1-(2-Chloro-6-methoxy-4-pyridinyl)-3-[(1-methyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 168282294
US9815842, Example 69
CID 118540151
US9815842, Example 18
CID 118540164
US9815842, Example 73
CID 118540196

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 21067195) is 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is COc1c(Cl)cc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.
What is the InChIKey of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZDJMOKONSJBAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN5O2/c1-28-19-15(21)7-12(11-25(19)27)9-22-17-8-16(13-5-3-2-4-6-13)24-18-14(20)10-23-26(17)18/h2-8,10-11,22,27H,9H2,1H3/q+1.
What are the key properties of 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 461.73 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-chloro-1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).