2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid

C15H25N3O3 — CID 175588053

IUPAC2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n(C(CC(C)C)C(=O)O)nc1CCN(C)C
InChIInChI=1S/C15H25N3O3/c1-10(2)8-13(15(20)21)18-14(19)9-11(3)12(16-18)6-7-17(4)5/h9-10,13H,6-8H2,1-5H3,(H,20,21)
InChIKeyBTXONDNFDMGCNH-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.33
Rot. Bonds7

About 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid

2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (PubChem CID 175588053) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
PubChem CID175588053
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
SMILESCc1cc(=O)n(C(CC(C)C)C(=O)O)nc1CCN(C)C
InChIInChI=1S/C15H25N3O3/c1-10(2)8-13(15(20)21)18-14(19)9-11(3)12(16-18)6-7-17(4)5/h9-10,13H,6-8H2,1-5H3,(H,20,21)
InChIKeyBTXONDNFDMGCNH-UHFFFAOYSA-N
XLogP1.33
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(dimethylamino)ethyl]-5-methyl-2-[(2S)-4-methylpentan-2-yl]pyridazin-3-one
CID 175920204
(2S)-2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid
CID 168984601
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781285
methyl (2S)-2-[3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
CID 168984621
2-[5-[(dimethylamino)methyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 159489843
2-(3,4-dimethyl-6-oxopyridazin-1-yl)butanedioic acid
CID 77106170
2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl 2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
CID 175781214
2-[3-(difluoromethyl)-5-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoic acid
CID 139579828
2-(5-amino-3-phenylpyrazol-1-yl)-4-methylpentanoic acid
CID 102354187
(2S)-4-methyl-2-(5-methyltetrazol-1-yl)pentanoic acid
CID 94969962
2-[3-[2-(azetidin-1-yl)ethyl]-4-methyl-6-oxopyridazin-1-yl]-5-methyl-3-methylsulfanylhexanamide
CID 170026597
(2S)-4-methyl-2-[5-methyl-3-[2-(3-methylazetidin-1-yl)ethyl]-6-oxopyridazin-1-yl]pentanoic acid
CID 168984500

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid (CID 175588053) is 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is Cc1cc(=O)n(C(CC(C)C)C(=O)O)nc1CCN(C)C.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
The InChIKey is BTXONDNFDMGCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-10(2)8-13(15(20)21)18-14(19)9-11(3)12(16-18)6-7-17(4)5/h9-10,13H,6-8H2,1-5H3,(H,20,21).
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid?
2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid has a molecular weight of 295.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]-4-methyl-6-oxopyridazin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 175588053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).