7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide

C35H58F3N5O3S — CID 171492976

About 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide (PubChem CID 171492976) has the molecular formula C35H58F3N5O3S and a molecular weight of 685.94 g/mol. Its IUPAC name is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide.

Molecular Properties

• Compound Name: 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide
• PubChem CID: 171492976
• Molecular Formula: C35H58F3N5O3S
• Molecular Weight: 685.94 g/mol
• Exact Mass: 685.42
• IUPAC Name: 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide
• SMILES: CC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C=O)CCC.CCCOSCC.Cc1ccc(C#N)cn1
• InChI: InChI=1S/C12H15F3N2O.C9H19NO.C7H6N2.C5H12OS.C2H6/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-3-5-6-8-10(9-11)7-4-2;1-6-2-3-7(4-8)5-9-6;1-3-5-6-7-4-2;1-2/h6-7H,3-5H2,1-2H3,(H,17,18);9H,3-8H2,1-2H3;2-3,5H,1H3;3-5H2,1-2H3;1-2H3
• InChIKey: DWJQFRCUBPDLMV-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 111.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.94
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide?

The IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide (CID 171492976) is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide.

What is the SMILES notation for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide?

The canonical SMILES for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide is CC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C=O)CCC.CCCOSCC.Cc1ccc(C#N)cn1.

What is the InChIKey of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide?

The InChIKey is DWJQFRCUBPDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.C9H19NO.C7H6N2.C5H12OS.C2H6/c1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-3-5-6-8-10(9-11)7-4-2;1-6-2-3-7(4-8)5-9-6;1-3-5-6-7-4-2;1-2/h6-7H,3-5H2,1-2H3,(H,17,18);9H,3-8H2,1-2H3;2-3,5H,1H3;3-5H2,1-2H3;1-2H3.

What are the key properties of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide?

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide has a molecular weight of 685.94 g/mol, XLogP of 9.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;ethane;1-ethylsulfanyloxypropane;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide is sourced from PubChem (CID 171492976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).