2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

C12H17N3O4 — CID 112627306

IUPAC2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCC(O)C1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H17N3O4/c1-8(16)9-4-5-14(6-9)12(19)7-15-11(18)3-2-10(17)13-15/h2-3,8-9,16H,4-7H2,1H3,(H,13,17)
InChIKeyOCMPMJRQHLLNEM-UHFFFAOYSA-N
MW267.28 g/mol
LogP-1.23
Rot. Bonds3

About 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 112627306) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID112627306
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCC(O)C1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H17N3O4/c1-8(16)9-4-5-14(6-9)12(19)7-15-11(18)3-2-10(17)13-15/h2-3,8-9,16H,4-7H2,1H3,(H,13,17)
InChIKeyOCMPMJRQHLLNEM-UHFFFAOYSA-N
XLogP-1.23
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,6-dioxo-1H-pyridazin-2-yl)-N-ethyl-N-(oxolan-3-ylmethyl)acetamide
CID 53499966
2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 54878794
2-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62371663
2-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62917770
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-hydroxycyclobutyl)methyl]acetamide
CID 65970836
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylacetamide
CID 65982976
2-[2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 66052369
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66106200
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 66262147
2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 79029989
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(2-ethyl-4-hydroxybutyl)acetamide
CID 80308270
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 94891381

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 112627306) is 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is CC(O)C1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is OCMPMJRQHLLNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(16)9-4-5-14(6-9)12(19)7-15-11(18)3-2-10(17)13-15/h2-3,8-9,16H,4-7H2,1H3,(H,13,17).
What are the key properties of 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione has a molecular weight of 267.28 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 112627306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).