1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone

C28H29N5O4 — CID 68587847

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone
SMILESO=C(CNCc1coc(-c2ccn(-c3ccccc3)n2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H29N5O4/c34-28(32-12-10-31(11-13-32)18-21-6-7-25-27(14-21)37-20-36-25)17-29-16-22-15-26(35-19-22)24-8-9-33(30-24)23-4-2-1-3-5-23/h1-9,14-15,19,29H,10-13,16-18,20H2
InChIKeyMCSTZNOFLPVOOC-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.30
Rot. Bonds8

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone (PubChem CID 68587847) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone
PubChem CID68587847
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone
SMILESO=C(CNCc1coc(-c2ccn(-c3ccccc3)n2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H29N5O4/c34-28(32-12-10-31(11-13-32)18-21-6-7-25-27(14-21)37-20-36-25)17-29-16-22-15-26(35-19-22)24-8-9-33(30-24)23-4-2-1-3-5-23/h1-9,14-15,19,29H,10-13,16-18,20H2
InChIKeyMCSTZNOFLPVOOC-UHFFFAOYSA-N
XLogP3.30
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone (CID 68587847) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone is O=C(CNCc1coc(-c2ccn(-c3ccccc3)n2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone?
The InChIKey is MCSTZNOFLPVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c34-28(32-12-10-31(11-13-32)18-21-6-7-25-27(14-21)37-20-36-25)17-29-16-22-15-26(35-19-22)24-8-9-33(30-24)23-4-2-1-3-5-23/h1-9,14-15,19,29H,10-13,16-18,20H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone has a molecular weight of 499.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[5-(1-phenylpyrazol-3-yl)furan-3-yl]methylamino]ethanone is sourced from PubChem (CID 68587847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).