2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H12F3N3O4 — CID 78990463

IUPAC2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN1N=C(C(=O)N(CC(=O)O)CC(F)(F)F)CCC1=O
InChIInChI=1S/C10H12F3N3O4/c1-15-7(17)3-2-6(14-15)9(20)16(4-8(18)19)5-10(11,12)13/h2-5H2,1H3,(H,18,19)
InChIKeyBCYVUKURPYSULB-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.07
Rot. Bonds4

About 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 78990463) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID78990463
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN1N=C(C(=O)N(CC(=O)O)CC(F)(F)F)CCC1=O
InChIInChI=1S/C10H12F3N3O4/c1-15-7(17)3-2-6(14-15)9(20)16(4-8(18)19)5-10(11,12)13/h2-5H2,1H3,(H,18,19)
InChIKeyBCYVUKURPYSULB-UHFFFAOYSA-N
XLogP0.07
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 78990463) is 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CN1N=C(C(=O)N(CC(=O)O)CC(F)(F)F)CCC1=O.
What is the InChIKey of 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BCYVUKURPYSULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-15-7(17)3-2-6(14-15)9(20)16(4-8(18)19)5-10(11,12)13/h2-5H2,1H3,(H,18,19).
What are the key properties of 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.22 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 78990463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).