2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

C18H22ClN3O2 — CID 136531704

IUPAC2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(Cl)c1CC(=O)N1CCCC1c1cn(C)nc1C
InChIInChI=1S/C18H22ClN3O2/c1-12-14(11-21(2)20-12)16-7-5-9-22(16)18(23)10-13-15(19)6-4-8-17(13)24-3/h4,6,8,11,16H,5,7,9-10H2,1-3H3
InChIKeyHEPAFWGPOYPUHW-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.30
Rot. Bonds4

About 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone

2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 136531704) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID136531704
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(Cl)c1CC(=O)N1CCCC1c1cn(C)nc1C
InChIInChI=1S/C18H22ClN3O2/c1-12-14(11-21(2)20-12)16-7-5-9-22(16)18(23)10-13-15(19)6-4-8-17(13)24-3/h4,6,8,11,16H,5,7,9-10H2,1-3H3
InChIKeyHEPAFWGPOYPUHW-UHFFFAOYSA-N
XLogP3.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-methoxyphenyl)-1-[2-(1,5-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 86793609
2-[1-[2-(2-chloro-6-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 136531707
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 31060873
2-(2-chloro-6-fluorophenyl)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 42942672
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814
5-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]-4-methoxy-1H-pyridin-2-one
CID 136564527
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2,6-dimethoxyphenyl)ethanone
CID 120739742
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]ethanone
CID 92877716

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone (CID 136531704) is 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is COc1cccc(Cl)c1CC(=O)N1CCCC1c1cn(C)nc1C.
What is the InChIKey of 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is HEPAFWGPOYPUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12-14(11-21(2)20-12)16-7-5-9-22(16)18(23)10-13-15(19)6-4-8-17(13)24-3/h4,6,8,11,16H,5,7,9-10H2,1-3H3.
What are the key properties of 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 347.85 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxyphenyl)-1-[2-(1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 136531704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).