2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one

C20H17F3N2O2 — CID 157130488

IUPAC2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one
SMILESCc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O2/c1-12-7-8-13(10-17(12)20(21,22)23)9-14(26)11-18-15-5-3-4-6-16(15)19(27)25(2)24-18/h3-8,10H,9,11H2,1-2H3
InChIKeyONGGIJJKJYNJKA-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.62
Rot. Bonds4

About 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one

2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one (PubChem CID 157130488) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one.

Molecular Properties

Compound Name2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one
PubChem CID157130488
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one
SMILESCc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O2/c1-12-7-8-13(10-17(12)20(21,22)23)9-14(26)11-18-15-5-3-4-6-16(15)19(27)25(2)24-18/h3-8,10H,9,11H2,1-2H3
InChIKeyONGGIJJKJYNJKA-UHFFFAOYSA-N
XLogP3.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzofuran-3-yl-2-oxopropyl)-2-methylphthalazin-1-one
CID 160938429
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 70850909
4-[3-(2-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;4-[3-(3-chloro-4-methylphenyl)-2-oxopropyl]-2-methylphthalazin-1-one;bis(2-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]phthalazin-1-one);2-methyl-4-[2-oxo-3-(1,3-thiazol-2-yl)propyl]phthalazin-1-one
CID 161299836
4-ethyl-2-methylphthalazin-1-one
CID 58923354
bis(4-[3-(4-chloro-3-methylphenyl)-2-oxopropyl]-2,8-dimethylphthalazin-1-one);4-(3-dibenzofuran-2-yl-2-oxopropyl)-2,6-dimethylphthalazin-1-one;4-(3-dibenzofuran-2-yl-2-oxopropyl)-2,7-dimethylphthalazin-1-one;4-(3-dibenzofuran-2-yl-2-oxopropyl)-2,8-dimethylphthalazin-1-one;methane
CID 160719762
4-(aminomethyl)-2-methylphthalazin-1-one
CID 589800
N-methoxy-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 47113059
4-[(3,4-dichlorophenyl)methyl]-2-methylphthalazin-1-one
CID 15959114
N-(2-hydroxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17400514
2-[methyl-[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]acetic acid
CID 119136397
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375735
N-(2-aminoethyl)-2-(3-methyl-4-oxophthalazin-1-yl)-N-(2-phenylethyl)acetamide
CID 120886672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one?
The IUPAC name of 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one (CID 157130488) is 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one.
What is the SMILES notation for 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one?
The canonical SMILES for 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one is Cc1ccc(CC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one?
The InChIKey is ONGGIJJKJYNJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-12-7-8-13(10-17(12)20(21,22)23)9-14(26)11-18-15-5-3-4-6-16(15)19(27)25(2)24-18/h3-8,10H,9,11H2,1-2H3.
What are the key properties of 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one?
2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one has a molecular weight of 374.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]phthalazin-1-one is sourced from PubChem (CID 157130488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).