2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone

C18H21N3O3 — CID 134161641

IUPAC2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
SMILESCn1cc(C2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C18H21N3O3/c1-20-10-15(9-19-20)14-3-2-6-21(11-14)18(22)8-13-4-5-16-17(7-13)24-12-23-16/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3
InChIKeyZHNHTNBINJTLJH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.10
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone (PubChem CID 134161641) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
PubChem CID134161641
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
SMILESCn1cc(C2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C18H21N3O3/c1-20-10-15(9-19-20)14-3-2-6-21(11-14)18(22)8-13-4-5-16-17(7-13)24-12-23-16/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3
InChIKeyZHNHTNBINJTLJH-UHFFFAOYSA-N
XLogP2.10
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124886210
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94178064
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97271823
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 136691315
2-[3-[(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443813
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97286189
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
CID 124761342
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone (CID 134161641) is 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone is Cn1cc(C2CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)cn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone?
The InChIKey is ZHNHTNBINJTLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-20-10-15(9-19-20)14-3-2-6-21(11-14)18(22)8-13-4-5-16-17(7-13)24-12-23-16/h4-5,7,9-10,14H,2-3,6,8,11-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone has a molecular weight of 327.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134161641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).