6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one

C19H23N3O3 — CID 146136239

IUPAC6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one
SMILESCc1nn(Cc2ccc3c(c2)OCCO3)c(C)c1C1CCCC(=O)N1
InChIInChI=1S/C19H23N3O3/c1-12-19(15-4-3-5-18(23)20-15)13(2)22(21-12)11-14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,20,23)
InChIKeyGXPUWCXLYFHFAP-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.66
Rot. Bonds3

About 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one

6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one (PubChem CID 146136239) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one.

Molecular Properties

Compound Name6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one
PubChem CID146136239
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one
SMILESCc1nn(Cc2ccc3c(c2)OCCO3)c(C)c1C1CCCC(=O)N1
InChIInChI=1S/C19H23N3O3/c1-12-19(15-4-3-5-18(23)20-15)13(2)22(21-12)11-14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,20,23)
InChIKeyGXPUWCXLYFHFAP-UHFFFAOYSA-N
XLogP2.66
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one?
The IUPAC name of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one (CID 146136239) is 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one.
What is the SMILES notation for 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one?
The canonical SMILES for 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one is Cc1nn(Cc2ccc3c(c2)OCCO3)c(C)c1C1CCCC(=O)N1.
What is the InChIKey of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one?
The InChIKey is GXPUWCXLYFHFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-19(15-4-3-5-18(23)20-15)13(2)22(21-12)11-14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,20,23).
What are the key properties of 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one?
6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one has a molecular weight of 341.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-dimethylpyrazol-4-yl]piperidin-2-one is sourced from PubChem (CID 146136239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).