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

C18H13BrFN5O — CID 10431917

IUPAC3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES[O-][n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1
InChIInChI=1S/C18H13BrFN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h1-8,10-11,21H,9H2
InChIKeyFOIWJMGHUDACNX-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.54
Rot. Bonds4

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

3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 10431917) has the molecular formula C18H13BrFN5O and a molecular weight of 414.24 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID10431917
Molecular FormulaC18H13BrFN5O
Molecular Weight414.24 g/mol
Exact Mass413.03
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES[O-][n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1
InChIInChI=1S/C18H13BrFN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h1-8,10-11,21H,9H2
InChIKeyFOIWJMGHUDACNX-UHFFFAOYSA-N
XLogP3.54
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine
CID 9798973
Decoglurant
CID 71533696
Unc569
CID 53355503
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
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-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 10431917) is 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is [O-][n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FOIWJMGHUDACNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20/h1-8,10-11,21H,9H2.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 414.24 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 10431917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).