ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole

C29H32FN5 — CID 145246376

About ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole

ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole (PubChem CID 145246376) has the molecular formula C29H32FN5 and a molecular weight of 469.61 g/mol. Its IUPAC name is ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole.

Molecular Properties

• Compound Name: ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole
• PubChem CID: 145246376
• Molecular Formula: C29H32FN5
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.26
• IUPAC Name: ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole
• SMILES: C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cnn(C)c2)[nH]c1C.CC
• InChI: InChI=1S/C27H26FN5.C2H6/c1-6-9-22(19-10-8-11-21(28)13-19)23-14-26(30-18(23)4)27-24(25(7-2)31-32-27)12-17(3)20-15-29-33(5)16-20;1-2/h6-16,30-31H,1,3H2,2,4-5H3;1-2H3/b22-9-,24-12+,25-7+
• InChIKey: YKKZDPMSZJALLT-MQSOVOLUSA-N
• XLogP: 5.52
• TPSA: 62.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole?

The IUPAC name of ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole (CID 145246376) is ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole.

What is the SMILES notation for ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole?

The canonical SMILES for ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole is C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cnn(C)c2)[nH]c1C.CC.

What is the InChIKey of ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole?

The InChIKey is YKKZDPMSZJALLT-MQSOVOLUSA-N. The full InChI is InChI=1S/C27H26FN5.C2H6/c1-6-9-22(19-10-8-11-21(28)13-19)23-14-26(30-18(23)4)27-24(25(7-2)31-32-27)12-17(3)20-15-29-33(5)16-20;1-2/h6-16,30-31H,1,3H2,2,4-5H3;1-2H3/b22-9-,24-12+,25-7+;.

What are the key properties of ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole?

ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole has a molecular weight of 469.61 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole is sourced from PubChem (CID 145246376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).