3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C19H16BrFN5O+ — CID 70806486

IUPAC3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3ccc(F)cc3)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H16BrFN5O/c1-27-25-8-2-3-13(12-25)10-22-18-9-17(14-4-6-15(21)7-5-14)24-19-16(20)11-23-26(18)19/h2-9,11-12,22H,10H2,1H3/q+1
InChIKeyOYPQNAKAGYNKCZ-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.26
Rot. Bonds5

About 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70806486) has the molecular formula C19H16BrFN5O+ and a molecular weight of 429.27 g/mol. Its IUPAC name is 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID70806486
Molecular FormulaC19H16BrFN5O+
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCO[n+]1cccc(CNc2cc(-c3ccc(F)cc3)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H16BrFN5O/c1-27-25-8-2-3-13(12-25)10-22-18-9-17(14-4-6-15(21)7-5-14)24-19-16(20)11-23-26(18)19/h2-9,11-12,22H,10H2,1H3/q+1
InChIKeyOYPQNAKAGYNKCZ-UHFFFAOYSA-N
XLogP3.26
TPSA55.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 70806486) is 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CO[n+]1cccc(CNc2cc(-c3ccc(F)cc3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OYPQNAKAGYNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN5O/c1-27-25-8-2-3-13(12-25)10-22-18-9-17(14-4-6-15(21)7-5-14)24-19-16(20)11-23-26(18)19/h2-9,11-12,22H,10H2,1H3/q+1.
What are the key properties of 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 429.27 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-fluorophenyl)-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70806486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).