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

C23H31N5O3 — CID 24793279

IUPAC1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1
InChIInChI=1S/C23H31N5O3/c1-18-6-8-28(24-18)16-23(29)27-7-2-3-20(15-27)26-11-9-25(10-12-26)14-19-4-5-21-22(13-19)31-17-30-21/h4-6,8,13,20H,2-3,7,9-12,14-17H2,1H3
InChIKeyAMZLXNVDCMJTEJ-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.73
Rot. Bonds5

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

1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (PubChem CID 24793279) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
PubChem CID24793279
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
SMILESCc1ccn(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1
InChIInChI=1S/C23H31N5O3/c1-18-6-8-28(24-18)16-23(29)27-7-2-3-20(15-27)26-11-9-25(10-12-26)14-19-4-5-21-22(13-19)31-17-30-21/h4-6,8,13,20H,2-3,7,9-12,14-17H2,1H3
InChIKeyAMZLXNVDCMJTEJ-UHFFFAOYSA-N
XLogP1.73
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone (CID 24793279) is 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is Cc1ccn(CC(=O)N2CCCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)n1.
What is the InChIKey of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
The InChIKey is AMZLXNVDCMJTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-18-6-8-28(24-18)16-23(29)27-7-2-3-20(15-27)26-11-9-25(10-12-26)14-19-4-5-21-22(13-19)31-17-30-21/h4-6,8,13,20H,2-3,7,9-12,14-17H2,1H3.
What are the key properties of 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone?
1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone has a molecular weight of 425.53 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 24793279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).