2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C25H27N3O3 — CID 26339406

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(c2[nH]ncc2CCc2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c29-25(20-8-9-22-23(16-20)31-15-14-30-22)28-12-10-19(11-13-28)24-21(17-26-27-24)7-6-18-4-2-1-3-5-18/h1-5,8-9,16-17,19H,6-7,10-15H2,(H,26,27)
InChIKeyDATFANGROCWBNW-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.99
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 26339406) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID26339406
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCC(c2[nH]ncc2CCc2ccccc2)CC1
InChIInChI=1S/C25H27N3O3/c29-25(20-8-9-22-23(16-20)31-15-14-30-22)28-12-10-19(11-13-28)24-21(17-26-27-24)7-6-18-4-2-1-3-5-18/h1-5,8-9,16-17,19H,6-7,10-15H2,(H,26,27)
InChIKeyDATFANGROCWBNW-UHFFFAOYSA-N
XLogP3.99
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 16670110
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124961819
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 126463692
1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
4-(1,3-benzodioxole-5-carbonyl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 23819713
[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(1H-indol-3-yl)methanone
CID 56754434
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
7-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 55813211

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 26339406) is 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCC(c2[nH]ncc2CCc2ccccc2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is DATFANGROCWBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-25(20-8-9-22-23(16-20)31-15-14-30-22)28-12-10-19(11-13-28)24-21(17-26-27-24)7-6-18-4-2-1-3-5-18/h1-5,8-9,16-17,19H,6-7,10-15H2,(H,26,27).
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 26339406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).