3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

C18H13BrClFN5O+ — CID 21067199

IUPAC3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1cc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)ccc1Cl
InChIInChI=1S/C18H13BrClFN5O/c19-13-9-23-26-17(22-8-11-5-6-16(20)25(27)10-11)7-15(24-18(13)26)12-3-1-2-4-14(12)21/h1-7,9-10,22,27H,8H2/q+1
InChIKeyJUEIGLBRKFECBZ-UHFFFAOYSA-N
MW449.69 g/mol
LogP4.09
Rot. Bonds4

About 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067199) has the molecular formula C18H13BrClFN5O+ and a molecular weight of 449.69 g/mol. Its IUPAC name is 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067199
Molecular FormulaC18H13BrClFN5O+
Molecular Weight449.69 g/mol
Exact Mass448.00
IUPAC Name3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1cc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)ccc1Cl
InChIInChI=1S/C18H13BrClFN5O/c19-13-9-23-26-17(22-8-11-5-6-16(20)25(27)10-11)7-15(24-18(13)26)12-3-1-2-4-14(12)21/h1-7,9-10,22,27H,8H2/q+1
InChIKeyJUEIGLBRKFECBZ-UHFFFAOYSA-N
XLogP4.09
TPSA66.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo(1,5-a)pyridin-7-amine
CID 10317619
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
3-((3-Bromo-5-o-tolylpyrazolo(1,5-a)pyrimidin-7-ylamino)methyl)pyridine 1-oxide
CID 11304412
5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 21066087
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
4-[6-(4-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329455
4-[3-(3-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329463
4-[3-(3-Chloro-4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329464
Pyrazolo[1,5-b]pyridazine deriv. 84
CID 6539426

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067199) is 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is O[n+]1cc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)ccc1Cl.
What is the InChIKey of 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JUEIGLBRKFECBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClFN5O/c19-13-9-23-26-17(22-8-11-5-6-16(20)25(27)10-11)7-15(24-18(13)26)12-3-1-2-4-14(12)21/h1-7,9-10,22,27H,8H2/q+1.
What are the key properties of 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 449.69 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(6-chloro-1-hydroxypyridin-1-ium-3-yl)methyl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).