N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide

C15H17FN6 — CID 130328777

IUPACN'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide
SMILESC=C(/N=C(\N)C(F)=C(C)C)c1[nH]nc2ncc(C3CC3)nc12
InChIInChI=1S/C15H17FN6/c1-7(2)11(16)14(17)19-8(3)12-13-15(22-21-12)18-6-10(20-13)9-4-5-9/h6,9H,3-5H2,1-2H3,(H2,17,19)(H,18,21,22)
InChIKeySLEBWUMZSWTOED-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.82
Rot. Bonds4

About N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide

N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide (PubChem CID 130328777) has the molecular formula C15H17FN6 and a molecular weight of 300.34 g/mol. Its IUPAC name is N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide.

Molecular Properties

Compound NameN'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide
PubChem CID130328777
Molecular FormulaC15H17FN6
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC NameN'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide
SMILESC=C(/N=C(\N)C(F)=C(C)C)c1[nH]nc2ncc(C3CC3)nc12
InChIInChI=1S/C15H17FN6/c1-7(2)11(16)14(17)19-8(3)12-13-15(22-21-12)18-6-10(20-13)9-4-5-9/h6,9H,3-5H2,1-2H3,(H2,17,19)(H,18,21,22)
InChIKeySLEBWUMZSWTOED-UHFFFAOYSA-N
XLogP2.82
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide?
The IUPAC name of N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide (CID 130328777) is N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide.
What is the SMILES notation for N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide?
The canonical SMILES for N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide is C=C(/N=C(\N)C(F)=C(C)C)c1[nH]nc2ncc(C3CC3)nc12.
What is the InChIKey of N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide?
The InChIKey is SLEBWUMZSWTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6/c1-7(2)11(16)14(17)19-8(3)12-13-15(22-21-12)18-6-10(20-13)9-4-5-9/h6,9H,3-5H2,1-2H3,(H2,17,19)(H,18,21,22).
What are the key properties of N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide?
N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide has a molecular weight of 300.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5-cyclopropyl-2H-pyrazolo[3,4-b]pyrazin-3-yl)ethenyl]-2-fluoro-3-methylbut-2-enimidamide is sourced from PubChem (CID 130328777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).