1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C20H24F3N3O3 — CID 92553788

IUPAC1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCn2nc(C(F)(F)F)cc2C)cc1OC
InChIInChI=1S/C20H24F3N3O3/c1-13-11-18(20(21,22)23)24-26(13)10-8-19(27)25-9-4-5-15(25)14-6-7-16(28-2)17(12-14)29-3/h6-7,11-12,15H,4-5,8-10H2,1-3H3/t15-/m0/s1
InChIKeyHUWYSXHIDYEMFM-HNNXBMFYSA-N
MW411.42 g/mol
LogP3.98
Rot. Bonds6

About 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 92553788) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID92553788
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CCn2nc(C(F)(F)F)cc2C)cc1OC
InChIInChI=1S/C20H24F3N3O3/c1-13-11-18(20(21,22)23)24-26(13)10-8-19(27)25-9-4-5-15(25)14-6-7-16(28-2)17(12-14)29-3/h6-7,11-12,15H,4-5,8-10H2,1-3H3/t15-/m0/s1
InChIKeyHUWYSXHIDYEMFM-HNNXBMFYSA-N
XLogP3.98
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 31060873
3-[4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 33149798
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
1-[(2R)-2-[4-(3-methyl-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 92553793
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 18147710
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 32906737

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 92553788) is 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is COc1ccc([C@@H]2CCCN2C(=O)CCn2nc(C(F)(F)F)cc2C)cc1OC.
What is the InChIKey of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is HUWYSXHIDYEMFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-13-11-18(20(21,22)23)24-26(13)10-8-19(27)25-9-4-5-15(25)14-6-7-16(28-2)17(12-14)29-3/h6-7,11-12,15H,4-5,8-10H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 411.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 92553788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).