1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C18H21N3O3 — CID 94589847

IUPAC1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21N3O3/c1-13-10-19-20(11-13)12-18(22)21-6-2-3-15(21)14-4-5-16-17(9-14)24-8-7-23-16/h4-5,9-11,15H,2-3,6-8,12H2,1H3/t15-/m0/s1
InChIKeyMGFYKPNMMAXVOZ-HNNXBMFYSA-N
MW327.38 g/mol
LogP2.33
Rot. Bonds3

About 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 94589847) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID94589847
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H21N3O3/c1-13-10-19-20(11-13)12-18(22)21-6-2-3-15(21)14-4-5-16-17(9-14)24-8-7-23-16/h4-5,9-11,15H,2-3,6-8,12H2,1H3/t15-/m0/s1
InChIKeyMGFYKPNMMAXVOZ-HNNXBMFYSA-N
XLogP2.33
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95579710
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 9328725
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 41207851
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 35610352

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 94589847) is 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is MGFYKPNMMAXVOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-10-19-20(11-13)12-18(22)21-6-2-3-15(21)14-4-5-16-17(9-14)24-8-7-23-16/h4-5,9-11,15H,2-3,6-8,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 327.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 94589847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).