(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one

C18H22N4O3 — CID 94036108

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cccn1
InChIInChI=1S/C18H22N4O3/c1-14(22-6-2-5-19-22)18(23)21-9-7-20(8-10-21)12-15-3-4-16-17(11-15)25-13-24-16/h2-6,11,14H,7-10,12-13H2,1H3/t14-/m1/s1
InChIKeyHCIHKZJELNUENW-CQSZACIVSA-N
MW342.40 g/mol
LogP1.52
Rot. Bonds4

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one (PubChem CID 94036108) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
PubChem CID94036108
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
SMILESC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cccn1
InChIInChI=1S/C18H22N4O3/c1-14(22-6-2-5-19-22)18(23)21-9-7-20(8-10-21)12-15-3-4-16-17(11-15)25-13-24-16/h2-6,11,14H,7-10,12-13H2,1H3/t14-/m1/s1
InChIKeyHCIHKZJELNUENW-CQSZACIVSA-N
XLogP1.52
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94020684
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
2-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
CID 22514867
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43885330
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
CID 97127583
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
CID 167946076
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one (CID 94036108) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one is C[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cccn1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
The InChIKey is HCIHKZJELNUENW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-14(22-6-2-5-19-22)18(23)21-9-7-20(8-10-21)12-15-3-4-16-17(11-15)25-13-24-16/h2-6,11,14H,7-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one has a molecular weight of 342.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 94036108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).