3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C18H21N3O3 — CID 95323061

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H21N3O3/c22-18(7-5-14-4-6-16-17(11-14)24-13-23-16)21-10-1-3-15(21)12-20-9-2-8-19-20/h2,4,6,8-9,11,15H,1,3,5,7,10,12-13H2/t15-/m0/s1
InChIKeyBFQSXNRQLBPCLJ-HNNXBMFYSA-N
MW327.38 g/mol
LogP2.24
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95323061) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID95323061
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H21N3O3/c22-18(7-5-14-4-6-16-17(11-14)24-13-23-16)21-10-1-3-15(21)12-20-9-2-8-19-20/h2,4,6,8-9,11,15H,1,3,5,7,10,12-13H2/t15-/m0/s1
InChIKeyBFQSXNRQLBPCLJ-HNNXBMFYSA-N
XLogP2.24
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 51095041
3-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353507
3-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95353508
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603521
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428352
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95325536
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 95579179
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95978298
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]methyl]pyrazole
CID 95308122
1-[(2R)-2-(aminomethyl)piperidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-one
CID 124573406
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761205
3-(3,4-difluorophenyl)-1-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]propan-1-one
CID 70742954

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 95323061) is 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@H]1Cn1cccn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is BFQSXNRQLBPCLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(7-5-14-4-6-16-17(11-14)24-13-23-16)21-10-1-3-15(21)12-20-9-2-8-19-20/h2,4,6,8-9,11,15H,1,3,5,7,10,12-13H2/t15-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 327.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95323061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).