1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine

C13H16FN3 — CID 163569880

IUPAC1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
SMILESC=C(/C=C\C(F)=C/C)n1ncc2c1CCCN2
InChIInChI=1S/C13H16FN3/c1-3-11(14)7-6-10(2)17-13-5-4-8-15-12(13)9-16-17/h3,6-7,9,15H,2,4-5,8H2,1H3/b7-6-,11-3+
InChIKeyFYKOJSOCKMLPRQ-QIMMWDNGSA-N
MW233.29 g/mol
LogP3.14
Rot. Bonds3

About 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine

1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine (PubChem CID 163569880) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
PubChem CID163569880
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine
SMILESC=C(/C=C\C(F)=C/C)n1ncc2c1CCCN2
InChIInChI=1S/C13H16FN3/c1-3-11(14)7-6-10(2)17-13-5-4-8-15-12(13)9-16-17/h3,6-7,9,15H,2,4-5,8H2,1H3/b7-6-,11-3+
InChIKeyFYKOJSOCKMLPRQ-QIMMWDNGSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
The IUPAC name of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine (CID 163569880) is 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine.
What is the SMILES notation for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
The canonical SMILES for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine is C=C(/C=C\C(F)=C/C)n1ncc2c1CCCN2.
What is the InChIKey of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
The InChIKey is FYKOJSOCKMLPRQ-QIMMWDNGSA-N. The full InChI is InChI=1S/C13H16FN3/c1-3-11(14)7-6-10(2)17-13-5-4-8-15-12(13)9-16-17/h3,6-7,9,15H,2,4-5,8H2,1H3/b7-6-,11-3+.
What are the key properties of 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine?
1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine has a molecular weight of 233.29 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine is sourced from PubChem (CID 163569880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).