4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one

C12H10F3N3O — CID 117127653

IUPAC4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCn1ncc(-c2ccc(C(F)(F)F)cc2)c(N)c1=O
InChIInChI=1S/C12H10F3N3O/c1-18-11(19)10(16)9(6-17-18)7-2-4-8(5-3-7)12(13,14)15/h2-6H,16H2,1H3
InChIKeyPICHKJYEXJAUIA-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.05
Rot. Bonds1

About 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one

4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 117127653) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID117127653
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCn1ncc(-c2ccc(C(F)(F)F)cc2)c(N)c1=O
InChIInChI=1S/C12H10F3N3O/c1-18-11(19)10(16)9(6-17-18)7-2-4-8(5-3-7)12(13,14)15/h2-6H,16H2,1H3
InChIKeyPICHKJYEXJAUIA-UHFFFAOYSA-N
XLogP2.05
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-(4-hydroxyphenyl)-2-methylpyridazin-3-one
CID 117127654
1-[1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanamine
CID 105423890
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 105423901
4-amino-2-methyl-5-sulfanylpyridazin-3-one
CID 13046008
4-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117441268
3-amino-1-methyl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 117222163
1-methyl-4-[4-(2,2,2-trifluoroethyl)phenyl]pyrazol-5-amine
CID 117390611
5-(1-methyl-5-propylpyrazol-4-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2807799
4-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 115112521
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)aniline
CID 167459732
5-[2-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethynyl]pyrimidin-2-amine
CID 56642607
4,5-bis[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole
CID 102137369

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one (CID 117127653) is 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one is Cn1ncc(-c2ccc(C(F)(F)F)cc2)c(N)c1=O.
What is the InChIKey of 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is PICHKJYEXJAUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-18-11(19)10(16)9(6-17-18)7-2-4-8(5-3-7)12(13,14)15/h2-6H,16H2,1H3.
What are the key properties of 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one?
4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 269.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methyl-5-[4-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 117127653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).