N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C32H52F3N5O2 — CID 171493009

IUPACN-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC.CC.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCN(CCC)C(=O)CC.Cc1ccc(C#N)cn1
InChIInChI=1S/C11H13F3N2O.C10H21NO.C7H6N2.2C2H6/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-7-9-11(8-5-2)10(12)6-3;1-6-2-3-7(4-8)5-9-6;2*1-2/h6H,2-5H2,1H3,(H,16,17);4-9H2,1-3H3;2-3,5H,1H3;2*1-2H3
InChIKeyDVEDNPNUTIVTSX-UHFFFAOYSA-N
MW595.80 g/mol
LogP8.37
Rot. Bonds8

About N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493009) has the molecular formula C32H52F3N5O2 and a molecular weight of 595.80 g/mol. Its IUPAC name is N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound NameN-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493009
Molecular FormulaC32H52F3N5O2
Molecular Weight595.80 g/mol
Exact Mass595.41
IUPAC NameN-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC.CC.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCN(CCC)C(=O)CC.Cc1ccc(C#N)cn1
InChIInChI=1S/C11H13F3N2O.C10H21NO.C7H6N2.2C2H6/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-7-9-11(8-5-2)10(12)6-3;1-6-2-3-7(4-8)5-9-6;2*1-2/h6H,2-5H2,1H3,(H,16,17);4-9H2,1-3H3;2-3,5H,1H3;2*1-2H3
InChIKeyDVEDNPNUTIVTSX-UHFFFAOYSA-N
XLogP8.37
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.80
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-Diethyl-3-oxo-2-(2-pyridin-2-ylethyl)pyridazine-4-carbonitrile
CID 126825993
2-[2-Fluoro-5-(6-oxo 1,6-dihydropyridazin-4-yl)phenyl]-nicotinonitrile
CID 67484423
5-(3-Trifluoromethyl-2-pyridyl)pyridazin-3-one
CID 69455371
7-oxo-6-propan-2-yl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454582
7-oxo-6-propan-2-yl-5-[2-(trifluoromethyl)pyridin-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454643
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493009) is N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC.CC.CCCC1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCN(CCC)C(=O)CC.Cc1ccc(C#N)cn1.
What is the InChIKey of N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is DVEDNPNUTIVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O.C10H21NO.C7H6N2.2C2H6/c1-2-3-6-4-5-7-8(11(12,13)14)10(17)16-15-9(6)7;1-4-7-9-11(8-5-2)10(12)6-3;1-6-2-3-7(4-8)5-9-6;2*1-2/h6H,2-5H2,1H3,(H,16,17);4-9H2,1-3H3;2-3,5H,1H3;2*1-2H3.
What are the key properties of N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 595.80 g/mol, XLogP of 8.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-propylpropanamide;ethane;6-methylpyridine-3-carbonitrile;7-propyl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).