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

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

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane (PubChem CID 171492851) has the molecular formula C35H56F3N5O3 and a molecular weight of 651.86 g/mol. Its IUPAC name is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane.

Molecular Properties

Compound Name	7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane
PubChem CID	171492851
Molecular Formula	C35H56F3N5O3
Molecular Weight	651.86 g/mol
Exact Mass	651.43
IUPAC Name	7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane
SMILES	CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C=O)CCC.CCCOC(C)CC.Cc1ccc(C#N)cn1
InChI	InChI=1S/C12H15F3N2O.C9H19NO.C7H6N2.C7H16O/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;1-4-6-8-7(3)5-2/h6-7H,3-5H2,1-2H3,(H,17,18);9H,3-8H2,1-2H3;2-3,5H,1H3;7H,4-6H2,1-3H3
InChIKey	WLKHGPAALGCRQY-UHFFFAOYSA-N
XLogP	8.38
TPSA	111.97 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane (CID 171492851) is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane.

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

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

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

The InChIKey is WLKHGPAALGCRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.C9H19NO.C7H6N2.C7H16O/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;1-4-6-8-7(3)5-2/h6-7H,3-5H2,1-2H3,(H,17,18);9H,3-8H2,1-2H3;2-3,5H,1H3;7H,4-6H2,1-3H3.

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

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane has a molecular weight of 651.86 g/mol, XLogP of 8.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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;6-methylpyridine-3-carbonitrile;N-pentyl-N-propylformamide;2-propoxybutane is sourced from PubChem (CID 171492851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).