(1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine

C23H24FN5 — CID 89139483

IUPAC(1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine
SMILESC=C(/C=C\C=C(/N)NCc1ccccc1)NCc1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H24FN5/c1-17(6-5-9-23(25)27-15-18-7-3-2-4-8-18)26-16-21-14-22(29-28-21)19-10-12-20(24)13-11-19/h2-14,26-27H,1,15-16,25H2,(H,28,29)/b6-5-,23-9+
InChIKeyWEIMXDNZGJCBQQ-XNBPAFOQSA-N
MW389.48 g/mol
LogP3.97
Rot. Bonds9

About (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine

(1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine (PubChem CID 89139483) has the molecular formula C23H24FN5 and a molecular weight of 389.48 g/mol. Its IUPAC name is (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine.

Molecular Properties

Compound Name(1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine
PubChem CID89139483
Molecular FormulaC23H24FN5
Molecular Weight389.48 g/mol
Exact Mass389.20
IUPAC Name(1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine
SMILESC=C(/C=C\C=C(/N)NCc1ccccc1)NCc1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C23H24FN5/c1-17(6-5-9-23(25)27-15-18-7-3-2-4-8-18)26-16-21-14-22(29-28-21)19-10-12-20(24)13-11-19/h2-14,26-27H,1,15-16,25H2,(H,28,29)/b6-5-,23-9+
InChIKeyWEIMXDNZGJCBQQ-XNBPAFOQSA-N
XLogP3.97
TPSA78.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine?
The IUPAC name of (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine (CID 89139483) is (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine.
What is the SMILES notation for (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine?
The canonical SMILES for (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine is C=C(/C=C\C=C(/N)NCc1ccccc1)NCc1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine?
The InChIKey is WEIMXDNZGJCBQQ-XNBPAFOQSA-N. The full InChI is InChI=1S/C23H24FN5/c1-17(6-5-9-23(25)27-15-18-7-3-2-4-8-18)26-16-21-14-22(29-28-21)19-10-12-20(24)13-11-19/h2-14,26-27H,1,15-16,25H2,(H,28,29)/b6-5-,23-9+.
What are the key properties of (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine?
(1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine has a molecular weight of 389.48 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-N'-benzyl-5-N-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]hexa-1,3,5-triene-1,1,5-triamine is sourced from PubChem (CID 89139483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).