5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C14H18ClF3N4O6 — CID 167830600

IUPAC5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(CC(=O)O)CC(=O)NN(C)c1cnn(C)c(=O)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17ClN4O4.C2HF3O2/c1-7(5-10(19)20)4-9(18)15-16(2)8-6-14-17(3)12(21)11(8)13;3-2(4,5)1(6)7/h6-7H,4-5H2,1-3H3,(H,15,18)(H,19,20);(H,6,7)
InChIKeyYTDLCFGGXAYFBS-UHFFFAOYSA-N
MW430.77 g/mol
LogP1.04
Rot. Bonds6

About 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167830600) has the molecular formula C14H18ClF3N4O6 and a molecular weight of 430.77 g/mol. Its IUPAC name is 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167830600
Molecular FormulaC14H18ClF3N4O6
Molecular Weight430.77 g/mol
Exact Mass430.09
IUPAC Name5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(CC(=O)O)CC(=O)NN(C)c1cnn(C)c(=O)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17ClN4O4.C2HF3O2/c1-7(5-10(19)20)4-9(18)15-16(2)8-6-14-17(3)12(21)11(8)13;3-2(4,5)1(6)7/h6-7H,4-5H2,1-3H3,(H,15,18)(H,19,20);(H,6,7)
InChIKeyYTDLCFGGXAYFBS-UHFFFAOYSA-N
XLogP1.04
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 167830600) is 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CC(CC(=O)O)CC(=O)NN(C)c1cnn(C)c(=O)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YTDLCFGGXAYFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O4.C2HF3O2/c1-7(5-10(19)20)4-9(18)15-16(2)8-6-14-17(3)12(21)11(8)13;3-2(4,5)1(6)7/h6-7H,4-5H2,1-3H3,(H,15,18)(H,19,20);(H,6,7).
What are the key properties of 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 430.77 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167830600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).