3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one

C19H23N3O3 — CID 70725317

IUPAC3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)n(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C19H23N3O3/c1-13-9-14(2)22(20-13)16-7-8-21(11-16)19(23)6-4-15-3-5-17-18(10-15)25-12-24-17/h3,5,9-10,16H,4,6-8,11-12H2,1-2H3
InChIKeyVWXVOYKUXBJBIA-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.63
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 70725317) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID70725317
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)n(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C19H23N3O3/c1-13-9-14(2)22(20-13)16-7-8-21(11-16)19(23)6-4-15-3-5-17-18(10-15)25-12-24-17/h3,5,9-10,16H,4,6-8,11-12H2,1-2H3
InChIKeyVWXVOYKUXBJBIA-UHFFFAOYSA-N
XLogP2.63
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95338015
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 70723994
1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 131909953
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
2-(cyclopropylmethylsulfanyl)-1-[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethanone
CID 97142971
3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78081792
(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113910
1-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one
CID 95591095
3-(1,3-benzodioxol-5-yl)-1-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 166616589

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one (CID 70725317) is 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one is Cc1cc(C)n(C2CCN(C(=O)CCc3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VWXVOYKUXBJBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-9-14(2)22(20-13)16-7-8-21(11-16)19(23)6-4-15-3-5-17-18(10-15)25-12-24-17/h3,5,9-10,16H,4,6-8,11-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 2.63, 4 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-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 70725317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).