7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C16H20F3N3O3 — CID 171492947

IUPAC7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCC(C)C(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3/c1-3-8(2)13(23)15(25)6-22(7-15)10-5-4-9-11(16(17,18)19)14(24)21-20-12(9)10/h8,10,25H,3-7H2,1-2H3,(H,21,24)
InChIKeyPRQHTIVGRKMBLT-UHFFFAOYSA-N
MW359.35 g/mol
LogP1.44
Rot. Bonds4

About 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171492947) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171492947
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESCCC(C)C(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
InChIInChI=1S/C16H20F3N3O3/c1-3-8(2)13(23)15(25)6-22(7-15)10-5-4-9-11(16(17,18)19)14(24)21-20-12(9)10/h8,10,25H,3-7H2,1-2H3,(H,21,24)
InChIKeyPRQHTIVGRKMBLT-UHFFFAOYSA-N
XLogP1.44
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

butane;hexane;7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492946
3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide
CID 171493005
7-(3-Acetyl-3-hydroxyazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493480

Frequently Asked Questions

What is the IUPAC name of 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171492947) is 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is CCC(C)C(=O)C1(O)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.
What is the InChIKey of 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is PRQHTIVGRKMBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-3-8(2)13(23)15(25)6-22(7-15)10-5-4-9-11(16(17,18)19)14(24)21-20-12(9)10/h8,10,25H,3-7H2,1-2H3,(H,21,24).
What are the key properties of 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 359.35 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-hydroxy-3-(2-methylbutanoyl)azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171492947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).