3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile

C20H16BrN6O+ — CID 70806430

IUPAC3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile
SMILESCO[n+]1cccc(CNc2cc(-c3cccc(C#N)c3)nc3c(Br)cnn23)c1
InChIInChI=1S/C20H16BrN6O/c1-28-26-7-3-5-15(13-26)11-23-19-9-18(16-6-2-4-14(8-16)10-22)25-20-17(21)12-24-27(19)20/h2-9,12-13,23H,11H2,1H3/q+1
InChIKeyCFIIEKQHWITNAW-UHFFFAOYSA-N
MW436.29 g/mol
LogP2.99
Rot. Bonds5

About 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile

3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile (PubChem CID 70806430) has the molecular formula C20H16BrN6O+ and a molecular weight of 436.29 g/mol. Its IUPAC name is 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile
PubChem CID70806430
Molecular FormulaC20H16BrN6O+
Molecular Weight436.29 g/mol
Exact Mass435.06
IUPAC Name3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile
SMILESCO[n+]1cccc(CNc2cc(-c3cccc(C#N)c3)nc3c(Br)cnn23)c1
InChIInChI=1S/C20H16BrN6O/c1-28-26-7-3-5-15(13-26)11-23-19-9-18(16-6-2-4-14(8-16)10-22)25-20-17(21)12-24-27(19)20/h2-9,12-13,23H,11H2,1H3/q+1
InChIKeyCFIIEKQHWITNAW-UHFFFAOYSA-N
XLogP2.99
TPSA79.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile (CID 70806430) is 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile is CO[n+]1cccc(CNc2cc(-c3cccc(C#N)c3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
The InChIKey is CFIIEKQHWITNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN6O/c1-28-26-7-3-5-15(13-26)11-23-19-9-18(16-6-2-4-14(8-16)10-22)25-20-17(21)12-24-27(19)20/h2-9,12-13,23H,11H2,1H3/q+1.
What are the key properties of 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile?
3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile has a molecular weight of 436.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 70806430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).