2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

C20H25N3O3 — CID 86283692

IUPAC2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(=O)n(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)nc1C
InChIInChI=1S/C20H25N3O3/c1-14-9-19(25)23(21-15(14)2)12-20(26)22-8-7-18(11-22)10-16-3-5-17(13-24)6-4-16/h3-6,9,18,24H,7-8,10-13H2,1-2H3
InChIKeyKJCXWFLMNQIHJU-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.44
Rot. Bonds5

About 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (PubChem CID 86283692) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
PubChem CID86283692
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(=O)n(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)nc1C
InChIInChI=1S/C20H25N3O3/c1-14-9-19(25)23(21-15(14)2)12-20(26)22-8-7-18(11-22)10-16-3-5-17(13-24)6-4-16/h3-6,9,18,24H,7-8,10-13H2,1-2H3
InChIKeyKJCXWFLMNQIHJU-UHFFFAOYSA-N
XLogP1.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one with MolForge

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Related Compounds

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97110252
2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 166612878
2-(azepan-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97132995
(1-ethyl-5-methylpyrazol-3-yl)-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97121185
1-[2-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
CID 97145565
1-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylquinolin-4-one
CID 97145566
2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 96573280
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 72863040
N-[2-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 97142329
2-(benzotriazol-2-yl)-1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97208320
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97121231

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The IUPAC name of 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (CID 86283692) is 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.
What is the SMILES notation for 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The canonical SMILES for 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is Cc1cc(=O)n(CC(=O)N2CCC(Cc3ccc(CO)cc3)C2)nc1C.
What is the InChIKey of 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The InChIKey is KJCXWFLMNQIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-9-19(25)23(21-15(14)2)12-20(26)22-8-7-18(11-22)10-16-3-5-17(13-24)6-4-16/h3-6,9,18,24H,7-8,10-13H2,1-2H3.
What are the key properties of 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one has a molecular weight of 355.44 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is sourced from PubChem (CID 86283692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).