(3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine

C16H18FN5 — CID 130344110

IUPAC(3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine
SMILESC=C(/C=C(N)\C(F)=C/C)c1nn(C)c2ncc(C3CC3)nc12
InChIInChI=1S/C16H18FN5/c1-4-11(17)12(18)7-9(2)14-15-16(22(3)21-14)19-8-13(20-15)10-5-6-10/h4,7-8,10H,2,5-6,18H2,1,3H3/b11-4+,12-7+
InChIKeyOJYCDGOSRNGRRT-WJMKSPIQSA-N
MW299.35 g/mol
LogP2.97
Rot. Bonds4

About (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine

(3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine (PubChem CID 130344110) has the molecular formula C16H18FN5 and a molecular weight of 299.35 g/mol. Its IUPAC name is (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine
PubChem CID130344110
Molecular FormulaC16H18FN5
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name(3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine
SMILESC=C(/C=C(N)\C(F)=C/C)c1nn(C)c2ncc(C3CC3)nc12
InChIInChI=1S/C16H18FN5/c1-4-11(17)12(18)7-9(2)14-15-16(22(3)21-14)19-8-13(20-15)10-5-6-10/h4,7-8,10H,2,5-6,18H2,1,3H3/b11-4+,12-7+
InChIKeyOJYCDGOSRNGRRT-WJMKSPIQSA-N
XLogP2.97
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine (CID 130344110) is (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine is C=C(/C=C(N)\C(F)=C/C)c1nn(C)c2ncc(C3CC3)nc12.
What is the InChIKey of (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine?
The InChIKey is OJYCDGOSRNGRRT-WJMKSPIQSA-N. The full InChI is InChI=1S/C16H18FN5/c1-4-11(17)12(18)7-9(2)14-15-16(22(3)21-14)19-8-13(20-15)10-5-6-10/h4,7-8,10H,2,5-6,18H2,1,3H3/b11-4+,12-7+.
What are the key properties of (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine?
(3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine has a molecular weight of 299.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-(5-cyclopropyl-1-methylpyrazolo[3,4-b]pyrazin-3-yl)-5-fluorohepta-1,3,5-trien-4-amine is sourced from PubChem (CID 130344110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).