7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C20H30F3N3O2 — CID 171493725

IUPAC7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(COC(CCC)CCCCC)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H30F3N3O2/c1-4-6-7-9-14(8-5-2)28-12-13(3)24-16-11-10-15-17(20(21,22)23)19(27)26-25-18(15)16/h14,16,24H,3-12H2,1-2H3,(H,26,27)
InChIKeyMHULRZRNDCSDJH-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.64
Rot. Bonds11

About 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493725) has the molecular formula C20H30F3N3O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493725
Molecular FormulaC20H30F3N3O2
Molecular Weight401.47 g/mol
Exact Mass401.23
IUPAC Name7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC=C(COC(CCC)CCCCC)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H30F3N3O2/c1-4-6-7-9-14(8-5-2)28-12-13(3)24-16-11-10-15-17(20(21,22)23)19(27)26-25-18(15)16/h14,16,24H,3-12H2,1-2H3,(H,26,27)
InChIKeyMHULRZRNDCSDJH-UHFFFAOYSA-N
XLogP4.64
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492918
(E)-2-[difluoro(phosphanyl)methyl]-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine;7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;uranium
CID 171493723
2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide
CID 171492919

Frequently Asked Questions

What is the IUPAC name of 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493725) is 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C=C(COC(CCC)CCCCC)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is MHULRZRNDCSDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2/c1-4-6-7-9-14(8-5-2)28-12-13(3)24-16-11-10-15-17(20(21,22)23)19(27)26-25-18(15)16/h14,16,24H,3-12H2,1-2H3,(H,26,27).
What are the key properties of 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 401.47 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-nonan-4-yloxyprop-1-en-2-ylamino)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).