[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C22H29N5O3 — CID 24817557

IUPAC[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H29N5O3/c1-24-19(6-7-23-24)22(28)27-8-2-3-18(15-27)26-11-9-25(10-12-26)14-17-4-5-20-21(13-17)30-16-29-20/h4-7,13,18H,2-3,8-12,14-16H2,1H3
InChIKeyNOBVIZITJXGYAL-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.57
Rot. Bonds4

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

[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 24817557) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID24817557
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C22H29N5O3/c1-24-19(6-7-23-24)22(28)27-8-2-3-18(15-27)26-11-9-25(10-12-26)14-17-4-5-20-21(13-17)30-16-29-20/h4-7,13,18H,2-3,8-12,14-16H2,1H3
InChIKeyNOBVIZITJXGYAL-UHFFFAOYSA-N
XLogP1.57
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 24817557) is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is NOBVIZITJXGYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-24-19(6-7-23-24)22(28)27-8-2-3-18(15-27)26-11-9-25(10-12-26)14-17-4-5-20-21(13-17)30-16-29-20/h4-7,13,18H,2-3,8-12,14-16H2,1H3.
What are the key properties of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 411.51 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 24817557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).