3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

C14H13F3N2O — CID 132587754

IUPAC3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]n1
InChIInChI=1S/C14H13F3N2O/c1-8(2)12-7-11(13(20)19-18-12)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,19,20)
InChIKeyOTQDCYMNLBADSM-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.58
Rot. Bonds2

About 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one

3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (PubChem CID 132587754) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
PubChem CID132587754
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
SMILESCC(C)c1cc(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]n1
InChIInChI=1S/C14H13F3N2O/c1-8(2)12-7-11(13(20)19-18-12)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,19,20)
InChIKeyOTQDCYMNLBADSM-UHFFFAOYSA-N
XLogP3.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-3-[4-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091914
4-[4-(trifluoromethyl)phenyl]-6H-[1,2]thiazolo[4,5-d]pyridazin-7-one
CID 174267749
5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-pyrazole
CID 121379891
5-(chloromethyl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443049
5-bromo-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridazin-6-one
CID 117106762
3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 46312797
N-[[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-2-amine
CID 62113166
6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,5-naphthyridin-2-one
CID 67017331
hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride
CID 87961134
4-bromo-6-(trifluoromethyl)-2H-phthalazin-1-one
CID 162363983
3,6-dimethyl-4-[4-(trifluoromethyl)phenyl]pyran-2-one
CID 25189233
3-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 140509455

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one (CID 132587754) is 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is CC(C)c1cc(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]n1.
What is the InChIKey of 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
The InChIKey is OTQDCYMNLBADSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-8(2)12-7-11(13(20)19-18-12)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3,(H,19,20).
What are the key properties of 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one?
3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one has a molecular weight of 282.26 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 132587754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).