N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide

C17H20FN5O — CID 134508455

IUPACN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide
SMILESON/C(=N\[C@H]1CN2CCC1CC2)c1ccc(-n2cccn2)cc1F
InChIInChI=1S/C17H20FN5O/c18-15-10-13(23-7-1-6-19-23)2-3-14(15)17(21-24)20-16-11-22-8-4-12(16)5-9-22/h1-3,6-7,10,12,16,24H,4-5,8-9,11H2,(H,20,21)/t16-/m0/s1
InChIKeyWGTYDUWIJZDDKN-INIZCTEOSA-N
MW329.38 g/mol
LogP1.83
Rot. Bonds3

About N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide

N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide (PubChem CID 134508455) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide
PubChem CID134508455
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide
SMILESON/C(=N\[C@H]1CN2CCC1CC2)c1ccc(-n2cccn2)cc1F
InChIInChI=1S/C17H20FN5O/c18-15-10-13(23-7-1-6-19-23)2-3-14(15)17(21-24)20-16-11-22-8-4-12(16)5-9-22/h1-3,6-7,10,12,16,24H,4-5,8-9,11H2,(H,20,21)/t16-/m0/s1
InChIKeyWGTYDUWIJZDDKN-INIZCTEOSA-N
XLogP1.83
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]urea
CID 165120008
N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442076
2-bromo-4-pyrazol-1-ylbenzamide
CID 107282932
(2S)-1-(2-fluorobenzoyl)-N-(3-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 42194479
N-(2-pyrazol-1-yl-3-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43737040
4-bromo-2-fluoro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 26081859
methyl 2-[(2-fluoro-4-pyrazol-1-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
CID 137187146
5-pyrazol-1-yl-2,3-dihydro-1H-isoindole
CID 166850817
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570
2-fluoro-4-methoxy-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 86990106
1-cyclopropyl-N-(3-pyrazol-1-ylphenyl)pyrrolidin-3-amine
CID 62981651
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299

Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide?
The IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide (CID 134508455) is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide.
What is the SMILES notation for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide?
The canonical SMILES for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide is ON/C(=N\[C@H]1CN2CCC1CC2)c1ccc(-n2cccn2)cc1F.
What is the InChIKey of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide?
The InChIKey is WGTYDUWIJZDDKN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-15-10-13(23-7-1-6-19-23)2-3-14(15)17(21-24)20-16-11-22-8-4-12(16)5-9-22/h1-3,6-7,10,12,16,24H,4-5,8-9,11H2,(H,20,21)/t16-/m0/s1.
What are the key properties of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide?
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide has a molecular weight of 329.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide is sourced from PubChem (CID 134508455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).