7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C15H18F3N3O2 — CID 171493043

IUPAC7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=CO)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C15H18F3N3O2/c1-8(7-22)9-4-5-21(6-9)11-3-2-10-12(15(16,17)18)14(23)20-19-13(10)11/h7,9,11,22H,2-6H2,1H3,(H,20,23)
InChIKeyPPTFTDBROQNUQP-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.56
Rot. Bonds2

About 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493043) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493043
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCC(=CO)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C15H18F3N3O2/c1-8(7-22)9-4-5-21(6-9)11-3-2-10-12(15(16,17)18)14(23)20-19-13(10)11/h7,9,11,22H,2-6H2,1H3,(H,20,23)
InChIKeyPPTFTDBROQNUQP-UHFFFAOYSA-N
XLogP2.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(1Z,2Z,6E)-7-(2-fluoropropan-2-yl)-N-(3-methylpentyl)-N-propyl-4,5-dihydroazocin-2-amine;7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493042
7-(3,3-Dimethylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492982
7-[2-Hydroxy-1-[methyl(2-oxopropyl)amino]ethenyl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493161
7-(3-Acetylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493187
7-(3-Methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493418

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493043) is 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CC(=CO)C1CCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.
What is the InChIKey of 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is PPTFTDBROQNUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-8(7-22)9-4-5-21(6-9)11-3-2-10-12(15(16,17)18)14(23)20-19-13(10)11/h7,9,11,22H,2-6H2,1H3,(H,20,23).
What are the key properties of 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 329.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-hydroxyprop-1-en-2-yl)pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).