5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine

C18H15BrN5+ — CID 5327130

IUPAC5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine
SMILESBrc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]ccc3n2)c1
InChIInChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
InChIKeyWSIQKQLAGWVKSL-UHFFFAOYSA-O
MW381.26 g/mol
LogP3.59
Rot. Bonds4

About 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine

5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine (PubChem CID 5327130) has the molecular formula C18H15BrN5+ and a molecular weight of 381.26 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine.

Molecular Properties

Compound Name5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine
PubChem CID5327130
Molecular FormulaC18H15BrN5+
Molecular Weight381.26 g/mol
Exact Mass380.05
IUPAC Name5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine
SMILESBrc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]ccc3n2)c1
InChIInChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
InChIKeyWSIQKQLAGWVKSL-UHFFFAOYSA-O
XLogP3.59
TPSA57.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine?
The IUPAC name of 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine (CID 5327130) is 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine.
What is the SMILES notation for 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine?
The canonical SMILES for 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine is Brc1cccc(-c2cc(NCc3ccncc3)[n+]3[nH]ccc3n2)c1.
What is the InChIKey of 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine?
The InChIKey is WSIQKQLAGWVKSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1.
What are the key properties of 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine?
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine has a molecular weight of 381.26 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-8-ium-7-amine is sourced from PubChem (CID 5327130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).