2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid

C14H19F3N4O4 — CID 171687015

IUPAC2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Cn1ncc(N2CCNCC2)cc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4O2.C2HF3O2/c1-2-11(17)9-16-12(18)7-10(8-14-16)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h7-8,13H,2-6,9H2,1H3;(H,6,7)
InChIKeyRTRVVFKAJDIAQP-UHFFFAOYSA-N
MW364.32 g/mol
LogP0.27
Rot. Bonds4

About 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid

2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 171687015) has the molecular formula C14H19F3N4O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID171687015
Molecular FormulaC14H19F3N4O4
Molecular Weight364.32 g/mol
Exact Mass364.14
IUPAC Name2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(=O)Cn1ncc(N2CCNCC2)cc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4O2.C2HF3O2/c1-2-11(17)9-16-12(18)7-10(8-14-16)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h7-8,13H,2-6,9H2,1H3;(H,6,7)
InChIKeyRTRVVFKAJDIAQP-UHFFFAOYSA-N
XLogP0.27
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 154888488
5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 154886410
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)acetamide
CID 30897878
N-methyl-2-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;hydrochloride
CID 154900256
5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 171321331
2-(2-cyclopropyl-2-oxoethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396025
5-morpholin-4-yl-2-(2-oxopropyl)pyridazin-3-one
CID 1479795
2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
CID 114396109
4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 87595026
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
N-[(2-fluorophenyl)methyl]-3-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)propanamide;hydrochloride
CID 154892763
1-methyl-6-piperazin-1-ylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 175911246

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid (CID 171687015) is 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid is CCC(=O)Cn1ncc(N2CCNCC2)cc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is RTRVVFKAJDIAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.C2HF3O2/c1-2-11(17)9-16-12(18)7-10(8-14-16)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h7-8,13H,2-6,9H2,1H3;(H,6,7).
What are the key properties of 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 364.32 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171687015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).