7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C22H35F3N4OS — CID 171493640

IUPAC7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(C(S)CN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CCC)CCCCC
InChIInChI=1S/C22H35F3N4OS/c1-5-8-9-13-29(12-6-2)15(4)18(31)14-28(7-3)17-11-10-16-19(22(23,24)25)21(30)27-26-20(16)17/h17-18,31H,4-14H2,1-3H3,(H,27,30)
InChIKeyBJDRFSQWXNOZHY-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.81
Rot. Bonds12

About 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493640) has the molecular formula C22H35F3N4OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493640
Molecular FormulaC22H35F3N4OS
Molecular Weight460.61 g/mol
Exact Mass460.25
IUPAC Name7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(C(S)CN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CCC)CCCCC
InChIInChI=1S/C22H35F3N4OS/c1-5-8-9-13-29(12-6-2)15(4)18(31)14-28(7-3)17-11-10-16-19(22(23,24)25)21(30)27-26-20(16)17/h17-18,31H,4-14H2,1-3H3,(H,27,30)
InChIKeyBJDRFSQWXNOZHY-UHFFFAOYSA-N
XLogP4.81
TPSA52.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethane;7-[ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492768
7-[Ethyl-[3-[ethyl(pentyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492769
7-[Methyl-[3-[4-methylhexyl(propyl)amino]but-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492960
7-[[3-[Butyl(propyl)amino]-2-methylbut-3-enyl]-pentylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493194

Frequently Asked Questions

What is the IUPAC name of 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493640) is 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(C(S)CN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F)N(CCC)CCCCC.
What is the InChIKey of 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is BJDRFSQWXNOZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4OS/c1-5-8-9-13-29(12-6-2)15(4)18(31)14-28(7-3)17-11-10-16-19(22(23,24)25)21(30)27-26-20(16)17/h17-18,31H,4-14H2,1-3H3,(H,27,30).
What are the key properties of 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 460.61 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethyl-[3-[pentyl(propyl)amino]-2-sulfanylbut-3-enyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).