ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

About ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492730) has the molecular formula C35H56F3N5O3 and a molecular weight of 651.86 g/mol. Its IUPAC name is ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name	ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID	171492730
Molecular Formula	C35H56F3N5O3
Molecular Weight	651.86 g/mol
Exact Mass	651.43
IUPAC Name	ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILES	CC.CC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CCC)C(=O)C(CC)OCCC.Cc1ccc(C#N)cn1
InChI	InChI=1S/C15H31NO2.C11H13F3N2O.C7H6N2.C2H6/c1-5-9-10-12-16(11-6-2)15(17)14(8-4)18-13-7-3;1-5(2)6-3-4-7-8(11(12,13)14)10(17)16-15-9(6)7;1-6-2-3-7(4-8)5-9-6;1-2/h14H,5-13H2,1-4H3;5-6H,3-4H2,1-2H3,(H,16,17);2-3,5H,1H3;1-2H3
InChIKey	WQEWJMUGUAVERV-UHFFFAOYSA-N
XLogP	8.38
TPSA	111.97 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.86
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492730) is ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

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

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

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

The InChIKey is WQEWJMUGUAVERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2.C11H13F3N2O.C7H6N2.C2H6/c1-5-9-10-12-16(11-6-2)15(17)14(8-4)18-13-7-3;1-5(2)6-3-4-7-8(11(12,13)14)10(17)16-15-9(6)7;1-6-2-3-7(4-8)5-9-6;1-2/h14H,5-13H2,1-4H3;5-6H,3-4H2,1-2H3,(H,16,17);2-3,5H,1H3;1-2H3.

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

ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 651.86 g/mol, XLogP of 8.38, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-methylpyridine-3-carbonitrile;N-pentyl-2-propoxy-N-propylbutanamide;7-propan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).