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

C32H52F3N5O2 — CID 171492824

IUPACethane;N-methyl-N-propylpentan-1-amine;6-methylpyridine-3-carbonitrile;propanal;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC.CCC=O.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C)CCC.Cc1ccc(C#N)cn1
InChIInChI=1S/C11H13F3N2O.C9H21N.C7H6N2.C3H6O.C2H6/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-6-7-9-10(3)8-5-2;1-6-2-3-7(4-8)5-9-6;1-2-3-4;1-2/h6H,2-5H2,1H3,(H,16,17);4-9H2,1-3H3;2-3,5H,1H3;3H,2H2,1H3;1-2H3
InChIKeyFICJDFOGBATUOH-UHFFFAOYSA-N
MW595.80 g/mol
LogP8.02
Rot. Bonds9

About 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

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 (PubChem CID 171492824) has the molecular formula C32H52F3N5O2 and a molecular weight of 595.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;N-methyl-N-propylpentan-1-amine;6-methylpyridine-3-carbonitrile;propanal;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492824
Molecular FormulaC32H52F3N5O2
Molecular Weight595.80 g/mol
Exact Mass595.41
IUPAC Nameethane;N-methyl-N-propylpentan-1-amine;6-methylpyridine-3-carbonitrile;propanal;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC.CCC=O.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C)CCC.Cc1ccc(C#N)cn1
InChIInChI=1S/C11H13F3N2O.C9H21N.C7H6N2.C3H6O.C2H6/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-6-7-9-10(3)8-5-2;1-6-2-3-7(4-8)5-9-6;1-2-3-4;1-2/h6H,2-5H2,1H3,(H,16,17);4-9H2,1-3H3;2-3,5H,1H3;3H,2H2,1H3;1-2H3
InChIKeyFICJDFOGBATUOH-UHFFFAOYSA-N
XLogP8.02
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.80
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-methyl-4-[[2-(2,2,2-trifluoroethyl)pyridin-3-yl]methyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138471941
4-[(2R)-2-methyl-4-[(1S)-1-[2-(2,2,2-trifluoroethyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483623
4-[(2R)-4-[(1S)-1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483626
4-[(2R)-4-[1-(2-ethylpyridin-3-yl)-2,2,2-trifluoroethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483903
4-[(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-[2-(5-methylhexyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138483904
4-[(2R)-2-methyl-4-[1-[2-(2,2,2-trifluoroethyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138484111
4-[(2R)-2-methyl-4-[(1R)-1-[2-(2,2,2-trifluoroethyl)pyridin-3-yl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 138484113
4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
CID 142547111
6-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 146218800
6-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperidin-4-yl]pyridine-3-carbonitrile
CID 146218803
sodium;N-ethyl-N-methanidyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-4-amine;3-methoxy-N-(3-methylpentyl)-N-propylpropanamide;6-methylpyridine-3-carbonitrile
CID 153358207
(E)-4-[3-[5-[(1E,2E,4Z)-1-[(4E)-4-ethylidene-3-fluoro-1H-pyrazol-5-ylidene]-7,7,7-trifluoro-5-phenylhepta-2,4-dien-4-yl]-2-pyridinyl]propylamino]-N,N-dimethylbut-2-enamide
CID 170267645

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCC=O.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(C)CCC.Cc1ccc(C#N)cn1.
What is the InChIKey of 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?
The InChIKey is FICJDFOGBATUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O.C9H21N.C7H6N2.C3H6O.C2H6/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-6-7-9-10(3)8-5-2;1-6-2-3-7(4-8)5-9-6;1-2-3-4;1-2/h6H,2-5H2,1H3,(H,16,17);4-9H2,1-3H3;2-3,5H,1H3;3H,2H2,1H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 595.80 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).