2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one

C9H13F3N4O — CID 114393489

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(C(CN)C(F)(F)F)c(=O)c1
InChIInChI=1S/C9H13F3N4O/c1-15(2)6-3-8(17)16(14-5-6)7(4-13)9(10,11)12/h3,5,7H,4,13H2,1-2H3
InChIKeySKMYOLQYIKLZQQ-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.37
Rot. Bonds3

About 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one

2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one (PubChem CID 114393489) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one
PubChem CID114393489
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(C(CN)C(F)(F)F)c(=O)c1
InChIInChI=1S/C9H13F3N4O/c1-15(2)6-3-8(17)16(14-5-6)7(4-13)9(10,11)12/h3,5,7H,4,13H2,1-2H3
InChIKeySKMYOLQYIKLZQQ-UHFFFAOYSA-N
XLogP0.37
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-amino-6-oxopyridazin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 176088765
(2R)-2-(4-amino-6-oxopyridazin-1-yl)-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 176088829
2-(4-amino-6-oxopyridazin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103218361
2-[4-(methylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103218675
2-[4-(ethylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103219116
2-[6-oxo-4-(propan-2-ylamino)pyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103219530
2-[4-(cyclopropylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103219931
2-[6-oxo-4-(propylamino)pyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103220293
2-[4-(cyclobutylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103220641
2-[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103221221
2-[4-(2-methylpropylamino)-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103221646
2-[4-[2-aminoethyl(methyl)amino]-6-oxopyridazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 103223469

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one (CID 114393489) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(C(CN)C(F)(F)F)c(=O)c1.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one?
The InChIKey is SKMYOLQYIKLZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-15(2)6-3-8(17)16(14-5-6)7(4-13)9(10,11)12/h3,5,7H,4,13H2,1-2H3.
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one has a molecular weight of 250.22 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 114393489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).