3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine

C16H18FN3 — CID 143710840

IUPAC3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
SMILESC=C/C(=C\C(F)=C/C)c1[nH]nc2c1CCC(C(=C)C)=N2
InChIInChI=1S/C16H18FN3/c1-5-11(9-12(17)6-2)15-13-7-8-14(10(3)4)18-16(13)20-19-15/h5-6,9H,1,3,7-8H2,2,4H3,(H,19,20)/b11-9+,12-6+
InChIKeyBYJUXKHLDFHHCW-WIPAEPSYSA-N
MW271.34 g/mol
LogP4.45
Rot. Bonds4

About 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine

3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine (PubChem CID 143710840) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
PubChem CID143710840
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
SMILESC=C/C(=C\C(F)=C/C)c1[nH]nc2c1CCC(C(=C)C)=N2
InChIInChI=1S/C16H18FN3/c1-5-11(9-12(17)6-2)15-13-7-8-14(10(3)4)18-16(13)20-19-15/h5-6,9H,1,3,7-8H2,2,4H3,(H,19,20)/b11-9+,12-6+
InChIKeyBYJUXKHLDFHHCW-WIPAEPSYSA-N
XLogP4.45
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine with MolForge

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Related Compounds

4-(2-fluorophenyl)-5-methyl-1H-pyrazol-3-amine
CID 24219251
3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine
CID 24219856
4-(4-fluorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 2727334
3-ethyl-4-(4-fluorophenyl)-1H-pyrazol-5-amine
CID 16606840
4-[(2-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-amine
CID 15841133
4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-amine
CID 28283185
4-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 33782667
3-(2-Fluorophenyl)-4-methyl-1H-pyrazol-5-amine
CID 33782768
4-fluoro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(4-methylcyclohexyl)-1H-pyrazole
CID 144388249
5-ethyl-4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]-1H-pyrazol-3-amine
CID 144979719
6-fluoro-5-methyl-4,5-dihydro-1H-indazol-3-amine
CID 148336255
3-fluoro-4-propan-2-yl-6,7-dihydro-1H-indazole
CID 156828783

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine (CID 143710840) is 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine is C=C/C(=C\C(F)=C/C)c1[nH]nc2c1CCC(C(=C)C)=N2.
What is the InChIKey of 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is BYJUXKHLDFHHCW-WIPAEPSYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-5-11(9-12(17)6-2)15-13-7-8-14(10(3)4)18-16(13)20-19-15/h5-6,9H,1,3,7-8H2,2,4H3,(H,19,20)/b11-9+,12-6+.
What are the key properties of 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine?
3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 271.34 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-6-prop-1-en-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 143710840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).