3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde

C17H14F2N2O — CID 143399921

IUPAC3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESC/C=C\C(F)=C/C=C/c1nn(-c2ccc(F)cc2)cc1C=O
InChIInChI=1S/C17H14F2N2O/c1-2-4-14(18)5-3-6-17-13(12-22)11-21(20-17)16-9-7-15(19)8-10-16/h2-12H,1H3/b4-2-,6-3+,14-5+
InChIKeyCIAQYCJJDPZZDY-WGBJABTQSA-N
MW300.31 g/mol
LogP4.27
Rot. Bonds5

About 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde

3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde (PubChem CID 143399921) has the molecular formula C17H14F2N2O and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
PubChem CID143399921
Molecular FormulaC17H14F2N2O
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde
SMILESC/C=C\C(F)=C/C=C/c1nn(-c2ccc(F)cc2)cc1C=O
InChIInChI=1S/C17H14F2N2O/c1-2-4-14(18)5-3-6-17-13(12-22)11-21(20-17)16-9-7-15(19)8-10-16/h2-12H,1H3/b4-2-,6-3+,14-5+
InChIKeyCIAQYCJJDPZZDY-WGBJABTQSA-N
XLogP4.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde (CID 143399921) is 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde is C/C=C\C(F)=C/C=C/c1nn(-c2ccc(F)cc2)cc1C=O.
What is the InChIKey of 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
The InChIKey is CIAQYCJJDPZZDY-WGBJABTQSA-N. The full InChI is InChI=1S/C17H14F2N2O/c1-2-4-14(18)5-3-6-17-13(12-22)11-21(20-17)16-9-7-15(19)8-10-16/h2-12H,1H3/b4-2-,6-3+,14-5+.
What are the key properties of 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde?
3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde has a molecular weight of 300.31 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]-1-(4-fluorophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 143399921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).