2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C18H21N3O3 — CID 166612878

IUPAC2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCC(Cc3ccc(O)cc3)C2)n1
InChIInChI=1S/C18H21N3O3/c1-13-2-7-17(23)21(19-13)12-18(24)20-9-8-15(11-20)10-14-3-5-16(22)6-4-14/h2-7,15,22H,8-12H2,1H3
InChIKeyZDUKGYOPWFCIKO-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.35
Rot. Bonds4

About 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 166612878) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID166612878
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(=O)N2CCC(Cc3ccc(O)cc3)C2)n1
InChIInChI=1S/C18H21N3O3/c1-13-2-7-17(23)21(19-13)12-18(24)20-9-8-15(11-20)10-14-3-5-16(22)6-4-14/h2-7,15,22H,8-12H2,1H3
InChIKeyZDUKGYOPWFCIKO-UHFFFAOYSA-N
XLogP1.35
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 86283692
6-methyl-2-[2-oxo-2-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 110106439
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 111101960
N-[2-(4-chlorophenyl)ethyl]-1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110246471
6-methyl-2-[2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 110103740
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97110252
2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 56865461
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-(4-ethylphenyl)pyridazin-3-one
CID 121051013
6-methyl-2-[2-[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 95778986
2-[2-[(3S)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 95777903
6-methyl-2-[2-oxo-2-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 124553977
2-[(4-fluorophenyl)methyl-methylamino]-1-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166616117

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 166612878) is 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(=O)N2CCC(Cc3ccc(O)cc3)C2)n1.
What is the InChIKey of 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is ZDUKGYOPWFCIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-2-7-17(23)21(19-13)12-18(24)20-9-8-15(11-20)10-14-3-5-16(22)6-4-14/h2-7,15,22H,8-12H2,1H3.
What are the key properties of 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 327.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 166612878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).