3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C17H15BrN5O2+ — CID 58812677

IUPAC3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1
InChIInChI=1S/C17H15BrN5O2/c1-24-22-6-2-4-12(11-22)9-19-16-8-14(15-5-3-7-25-15)21-17-13(18)10-20-23(16)17/h2-8,10-11,19H,9H2,1H3/q+1
InChIKeyMSBBXPSKJPQBKC-UHFFFAOYSA-N
MW401.24 g/mol
LogP2.71
Rot. Bonds5

About 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58812677) has the molecular formula C17H15BrN5O2+ and a molecular weight of 401.24 g/mol. Its IUPAC name is 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58812677
Molecular FormulaC17H15BrN5O2+
Molecular Weight401.24 g/mol
Exact Mass400.04
IUPAC Name3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1
InChIInChI=1S/C17H15BrN5O2/c1-24-22-6-2-4-12(11-22)9-19-16-8-14(15-5-3-7-25-15)21-17-13(18)10-20-23(16)17/h2-8,10-11,19H,9H2,1H3/q+1
InChIKeyMSBBXPSKJPQBKC-UHFFFAOYSA-N
XLogP2.71
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 52.71
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-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 58812677) is 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CO[n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MSBBXPSKJPQBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN5O2/c1-24-22-6-2-4-12(11-22)9-19-16-8-14(15-5-3-7-25-15)21-17-13(18)10-20-23(16)17/h2-8,10-11,19H,9H2,1H3/q+1.
What are the key properties of 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 401.24 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(furan-2-yl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58812677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).