(2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal

C21H17FIN3O2 — CID 163579650

IUPAC(2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal
SMILESO=C/C=C(\C=C/I)c1c(-c2ccncc2)c(-c2ccc(F)cc2)nn1CCO
InChIInChI=1S/C21H17FIN3O2/c22-18-3-1-16(2-4-18)20-19(15-6-10-24-11-7-15)21(26(25-20)12-14-28)17(5-9-23)8-13-27/h1-11,13,28H,12,14H2/b9-5-,17-8+
InChIKeyGGLCQQABVSNOEQ-HTQSFZQPSA-N
MW489.29 g/mol
LogP4.27
Rot. Bonds7

About (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal

(2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal (PubChem CID 163579650) has the molecular formula C21H17FIN3O2 and a molecular weight of 489.29 g/mol. Its IUPAC name is (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal
PubChem CID163579650
Molecular FormulaC21H17FIN3O2
Molecular Weight489.29 g/mol
Exact Mass489.03
IUPAC Name(2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal
SMILESO=C/C=C(\C=C/I)c1c(-c2ccncc2)c(-c2ccc(F)cc2)nn1CCO
InChIInChI=1S/C21H17FIN3O2/c22-18-3-1-16(2-4-18)20-19(15-6-10-24-11-7-15)21(26(25-20)12-14-28)17(5-9-23)8-13-27/h1-11,13,28H,12,14H2/b9-5-,17-8+
InChIKeyGGLCQQABVSNOEQ-HTQSFZQPSA-N
XLogP4.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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US10617680, Example 131
CID 135355542
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4-{3-[1-(4-fluorobutyl)-1H-pyrazol-3-yl]phenyl}pyridine
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2-(3-{3-[4-(trifluoromethyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)ethanol
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1,1,1-trifluoro-3-{3-[3-(2-pyridinyl)phenyl]-1H-pyrazol-1-yl}-2-propanol
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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal?
The IUPAC name of (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal (CID 163579650) is (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal.
What is the SMILES notation for (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal?
The canonical SMILES for (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal is O=C/C=C(\C=C/I)c1c(-c2ccncc2)c(-c2ccc(F)cc2)nn1CCO.
What is the InChIKey of (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal?
The InChIKey is GGLCQQABVSNOEQ-HTQSFZQPSA-N. The full InChI is InChI=1S/C21H17FIN3O2/c22-18-3-1-16(2-4-18)20-19(15-6-10-24-11-7-15)21(26(25-20)12-14-28)17(5-9-23)8-13-27/h1-11,13,28H,12,14H2/b9-5-,17-8+.
What are the key properties of (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal?
(2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal has a molecular weight of 489.29 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-[3-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-pyridin-4-ylpyrazol-5-yl]-5-iodopenta-2,4-dienal is sourced from PubChem (CID 163579650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).