2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

C17H21N3O2 — CID 56825079

IUPAC2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2c2cnn(C)c2)cc1
InChIInChI=1S/C17H21N3O2/c1-19-12-14(11-18-19)16-4-3-9-20(16)17(21)10-13-5-7-15(22-2)8-6-13/h5-8,11-12,16H,3-4,9-10H2,1-2H3
InChIKeyXQKAJAJKPZVCHU-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.33
Rot. Bonds4

About 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 56825079) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID56825079
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCC2c2cnn(C)c2)cc1
InChIInChI=1S/C17H21N3O2/c1-19-12-14(11-18-19)16-4-3-9-20(16)17(21)10-13-5-7-15(22-2)8-6-13/h5-8,11-12,16H,3-4,9-10H2,1-2H3
InChIKeyXQKAJAJKPZVCHU-UHFFFAOYSA-N
XLogP2.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569574
2-(4-ethoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825085
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
2-(2-fluorophenyl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569592
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
2-(4-methoxyphenyl)-1-[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124955488
2-(4-methoxyphenyl)-1-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 110104413
[4-(methoxymethyl)phenyl]-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95322352
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 94149813

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 56825079) is 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCCC2c2cnn(C)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is XQKAJAJKPZVCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-12-14(11-18-19)16-4-3-9-20(16)17(21)10-13-5-7-15(22-2)8-6-13/h5-8,11-12,16H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56825079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).