[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

C18H21N3O3 — CID 91630768

IUPAC[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21N3O3/c1-11-17(12(2)20(3)19-11)18(22)21-7-6-14(9-21)13-4-5-15-16(8-13)24-10-23-15/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKeyMXLRIJVRLUVWCU-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.40
Rot. Bonds2

About [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone

[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 91630768) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID91630768
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H21N3O3/c1-11-17(12(2)20(3)19-11)18(22)21-7-6-14(9-21)13-4-5-15-16(8-13)24-10-23-15/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKeyMXLRIJVRLUVWCU-UHFFFAOYSA-N
XLogP2.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 91630768) is [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CCC(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is MXLRIJVRLUVWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-17(12(2)20(3)19-11)18(22)21-7-6-14(9-21)13-4-5-15-16(8-13)24-10-23-15/h4-5,8,14H,6-7,9-10H2,1-3H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 327.38 g/mol, XLogP of 2.40, 2 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)pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 91630768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).