2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione

C12H17N3O4 — CID 102785342

IUPAC2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCC1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1CO
InChIInChI=1S/C12H17N3O4/c1-8-4-5-14(9(8)7-16)12(19)6-15-11(18)3-2-10(17)13-15/h2-3,8-9,16H,4-7H2,1H3,(H,13,17)
InChIKeyZPZRLQPGMQXQRN-UHFFFAOYSA-N
MW267.28 g/mol
LogP-1.23
Rot. Bonds3

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

2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (PubChem CID 102785342) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
PubChem CID102785342
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
SMILESCC1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1CO
InChIInChI=1S/C12H17N3O4/c1-8-4-5-14(9(8)7-16)12(19)6-15-11(18)3-2-10(17)13-15/h2-3,8-9,16H,4-7H2,1H3,(H,13,17)
InChIKeyZPZRLQPGMQXQRN-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-(1-hydroxy-4-methylpentan-2-yl)acetamide
CID 61246490
2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 61411314
2-[2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 66052369
2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 66260544
2-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 79030480
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102775798
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202491
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-(5-hydroxy-4-methylpentyl)acetamide
CID 107363298
2-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 112627306
2-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 114799285

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione (CID 102785342) is 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is CC1CCN(C(=O)Cn2[nH]c(=O)ccc2=O)C1CO.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
The InChIKey is ZPZRLQPGMQXQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8-4-5-14(9(8)7-16)12(19)6-15-11(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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione?
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-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-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 102785342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).