7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane

C35H60F5N4O2PS — CID 171493058

IUPAC7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane
SMILESCCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CS)CCC.CCCOC(C)CC.Cc1ccc(C(F)(F)P)cn1
InChIInChI=1S/C12H15F3N2O.C9H21NS.C7H8F2NP.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;1-5-2-3-6(4-10-5)7(8,9)11;1-4-6-8-7(3)5-2/h6-7H,3-5H2,1-2H3,(H,17,18);11H,3-9H2,1-2H3;2-4H,11H2,1H3;7H,4-6H2,1-3H3
InChIKeySHHNWBSICNNKOB-UHFFFAOYSA-N
MW726.92 g/mol
LogP10.17
Rot. Bonds14

About 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane (PubChem CID 171493058) has the molecular formula C35H60F5N4O2PS and a molecular weight of 726.92 g/mol. Its IUPAC name is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane.

Molecular Properties

Compound Name7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane
PubChem CID171493058
Molecular FormulaC35H60F5N4O2PS
Molecular Weight726.92 g/mol
Exact Mass726.41
IUPAC Name7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane
SMILESCCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CS)CCC.CCCOC(C)CC.Cc1ccc(C(F)(F)P)cn1
InChIInChI=1S/C12H15F3N2O.C9H21NS.C7H8F2NP.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;1-5-2-3-6(4-10-5)7(8,9)11;1-4-6-8-7(3)5-2/h6-7H,3-5H2,1-2H3,(H,17,18);11H,3-9H2,1-2H3;2-4H,11H2,1H3;7H,4-6H2,1-3H3
InChIKeySHHNWBSICNNKOB-UHFFFAOYSA-N
XLogP10.17
TPSA71.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane with MolForge

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Related Compounds

7-[(2R)-butan-2-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-3-methyl-N-pentyl-3-propoxy-N-propylpent-1-en-2-amine;6-methylpyridine-3-carbonitrile;uranium
CID 171492702
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
Butane;ethane;3-methyloctane;7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine
CID 171492735
ethane;N-methyl-N-propylpentan-1-amine;6-methylpyridine-3-carbonitrile;propanal;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492824
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
5-(aziridin-2-yl)-2-methylpyridine;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-methoxypropane;N-pentyl-N-propylpropanamide
CID 171492869
7-[Methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(6-methyl-3-pyridinyl)methanimine;uranium
CID 171492959
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
N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493009
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide
CID 171493029
7-[methyl(3-oxobutyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;6-[(6R)-5,6,9-trimethylundecyl]pyridine-3-carbonitrile
CID 171493283
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(2R)-N-[5-(5-cyano-2-pyridinyl)pentyl]-2-methyl-2-propoxy-N-propylbutanamide
CID 171493379

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane?
The IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane (CID 171493058) is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane.
What is the SMILES notation for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane?
The canonical SMILES for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane is CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CS)CCC.CCCOC(C)CC.Cc1ccc(C(F)(F)P)cn1.
What is the InChIKey of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane?
The InChIKey is SHHNWBSICNNKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O.C9H21NS.C7H8F2NP.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;1-5-2-3-6(4-10-5)7(8,9)11;1-4-6-8-7(3)5-2/h6-7H,3-5H2,1-2H3,(H,17,18);11H,3-9H2,1-2H3;2-4H,11H2,1H3;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;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane?
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane has a molecular weight of 726.92 g/mol, XLogP of 10.17, 14 rotatable bonds, 2 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;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;[pentyl(propyl)amino]methanethiol;2-propoxybutane is sourced from PubChem (CID 171493058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).