6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one

C20H22F3N3O2 — CID 126928037

IUPAC6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C20H22F3N3O2/c1-19(2,3)16-8-9-17(27)26(24-16)12-13-10-25(11-13)18(28)14-6-4-5-7-15(14)20(21,22)23/h4-9,13H,10-12H2,1-3H3
InChIKeyQWMFCJOGZYQLLQ-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.33
Rot. Bonds3

About 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126928037) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126928037
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C20H22F3N3O2/c1-19(2,3)16-8-9-17(27)26(24-16)12-13-10-25(11-13)18(28)14-6-4-5-7-15(14)20(21,22)23/h4-9,13H,10-12H2,1-3H3
InChIKeyQWMFCJOGZYQLLQ-UHFFFAOYSA-N
XLogP3.33
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]azetidine-1-carbonyl]-1H-quinolin-2-one
CID 126927665
6-tert-butyl-2-[[1-(1H-indole-2-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927610
2-[[1-(1-benzofuran-2-carbonyl)azetidin-3-yl]methyl]-6-tert-butylpyridazin-3-one
CID 126927619
6-tert-butyl-2-[[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927609
6-tert-butyl-2-[[1-(indolizine-2-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927663
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927631
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
3-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]-N-cyclopentylazetidine-1-carboxamide
CID 126927651
6-(1,2,4-triazol-1-yl)-2-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]pyridazin-3-one
CID 126863355
6-tert-butyl-2-[[1-(2-hydroxycyclohexyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126928030
5-[4-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]piperidine-1-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126862268
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927754

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one (CID 126928037) is 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is QWMFCJOGZYQLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-19(2,3)16-8-9-17(27)26(24-16)12-13-10-25(11-13)18(28)14-6-4-5-7-15(14)20(21,22)23/h4-9,13H,10-12H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 393.41 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[2-(trifluoromethyl)benzoyl]azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126928037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).