ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine

C47H42N16 — CID 145035324

About ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine

ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine (PubChem CID 145035324) has the molecular formula C47H42N16 and a molecular weight of 830.97 g/mol. Its IUPAC name is ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine.

Molecular Properties

• Compound Name: ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
• PubChem CID: 145035324
• Molecular Formula: C47H42N16
• Molecular Weight: 830.97 g/mol
• Exact Mass: 830.38
• IUPAC Name: ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
• SMILES: C=C(/C=c1/c(-c2nc3nccc(-c4ccccn4)c3[nH]2)n[nH]/c1=C/C)c1cn[nH]c1.C=C/C=N/C(=C\C)c1cc2c(-c3nc4nccc(-c5ccncc5)c4[nH]3)n[nH]c2cn1.CC
• InChI: InChI=1S/C23H18N8.C22H18N8.C2H6/c1-3-8-25-17(4-2)18-12-16-19(13-27-18)30-31-21(16)23-28-20-15(7-11-26-22(20)29-23)14-5-9-24-10-6-14;1-3-17-16(10-13(2)14-11-25-26-12-14)20(30-29-17)22-27-19-15(7-9-24-21(19)28-22)18-6-4-5-8-23-18;1-2/h3-13H,1H2,2H3,(H,30,31)(H,26,28,29);3-12,29H,2H2,1H3,(H,25,26)(H,24,27,28);1-2H3/b17-4-,25-8+;16-10+,17-3+
• InChIKey: WLFYZRHHIZOPLZ-WDCVODPKSA-N
• XLogP: 8.03
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.97
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The IUPAC name of ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine (CID 145035324) is ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine.

What is the SMILES notation for ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The canonical SMILES for ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine is C=C(/C=c1/c(-c2nc3nccc(-c4ccccn4)c3[nH]2)n[nH]/c1=C/C)c1cn[nH]c1.C=C/C=N/C(=C\C)c1cc2c(-c3nc4nccc(-c5ccncc5)c4[nH]3)n[nH]c2cn1.CC.

What is the InChIKey of ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

The InChIKey is WLFYZRHHIZOPLZ-WDCVODPKSA-N. The full InChI is InChI=1S/C23H18N8.C22H18N8.C2H6/c1-3-8-25-17(4-2)18-12-16-19(13-27-18)30-31-21(16)23-28-20-15(7-11-26-22(20)29-23)14-5-9-24-10-6-14;1-3-17-16(10-13(2)14-11-25-26-12-14)20(30-29-17)22-27-19-15(7-9-24-21(19)28-22)18-6-4-5-8-23-18;1-2/h3-13H,1H2,2H3,(H,30,31)(H,26,28,29);3-12,29H,2H2,1H3,(H,25,26)(H,24,27,28);1-2H3/b17-4-,25-8+;16-10+,17-3+;.

What are the key properties of ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine?

ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine has a molecular weight of 830.97 g/mol, XLogP of 8.03, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[(4E,5E)-5-ethylidene-4-[2-(1H-pyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-7-pyridin-2-yl-1H-imidazo[4,5-b]pyridine;N-[(Z)-1-[3-(7-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 145035324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).