ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione

C32H36FN5O5 — CID 143321093

About ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione

ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione (PubChem CID 143321093) has the molecular formula C32H36FN5O5 and a molecular weight of 589.67 g/mol. Its IUPAC name is ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione.

Molecular Properties

• Compound Name: ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione
• PubChem CID: 143321093
• Molecular Formula: C32H36FN5O5
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.27
• IUPAC Name: ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione
• SMILES: CC.CC/C=N/C=C\Cc1c(C)c(=O)n2n1C(=O)CC2.COc1ccc2c(Oc3ccc(NC=O)cc3F)ccnc2c1
• InChI: InChI=1S/C17H13FN2O3.C13H17N3O2.C2H6/c1-22-12-3-4-13-15(9-12)19-7-6-16(13)23-17-5-2-11(20-10-21)8-14(17)18;1-3-7-14-8-4-5-11-10(2)13(18)15-9-6-12(17)16(11)15;1-2/h2-10H,1H3,(H,20,21);4,7-8H,3,5-6,9H2,1-2H3;1-2H3/b;8-4-,14-7+
• InChIKey: RNYGEFYHXSKPSF-LKAOUQLWSA-N
• XLogP: 6.31
• TPSA: 116.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione?

The IUPAC name of ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione (CID 143321093) is ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione.

What is the SMILES notation for ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione?

The canonical SMILES for ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione is CC.CC/C=N/C=C\Cc1c(C)c(=O)n2n1C(=O)CC2.COc1ccc2c(Oc3ccc(NC=O)cc3F)ccnc2c1.

What is the InChIKey of ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione?

The InChIKey is RNYGEFYHXSKPSF-LKAOUQLWSA-N. The full InChI is InChI=1S/C17H13FN2O3.C13H17N3O2.C2H6/c1-22-12-3-4-13-15(9-12)19-7-6-16(13)23-17-5-2-11(20-10-21)8-14(17)18;1-3-7-14-8-4-5-11-10(2)13(18)15-9-6-12(17)16(11)15;1-2/h2-10H,1H3,(H,20,21);4,7-8H,3,5-6,9H2,1-2H3;1-2H3/b;8-4-,14-7+;.

What are the key properties of ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione?

ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione has a molecular weight of 589.67 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide;6-methyl-5-[(Z)-3-(propylideneamino)prop-2-enyl]-1,2-dihydropyrazolo[1,2-a]pyrazole-3,7-dione is sourced from PubChem (CID 143321093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).