[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

C18H22N4O3 — CID 2738509

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1C
InChIInChI=1S/C18H22N4O3/c1-13-9-15(19-20(13)2)18(23)22-7-5-21(6-8-22)11-14-3-4-16-17(10-14)25-12-24-16/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyGKMRASJQEQKAIV-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.42
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 2738509) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID2738509
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1C
InChIInChI=1S/C18H22N4O3/c1-13-9-15(19-20(13)2)18(23)22-7-5-21(6-8-22)11-14-3-4-16-17(10-14)25-12-24-16/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyGKMRASJQEQKAIV-UHFFFAOYSA-N
XLogP1.42
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109360826
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473137
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389036
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 43043093
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 110854116
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone
CID 1472426
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylindol-2-yl)methanone
CID 6733619

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone (CID 2738509) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nn1C.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is GKMRASJQEQKAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-9-15(19-20(13)2)18(23)22-7-5-21(6-8-22)11-14-3-4-16-17(10-14)25-12-24-16/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 342.40 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 2738509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).