3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione

C16H21N5O3 — CID 53371309

IUPAC3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(=O)N1CCN(c2c(NCCn3ccc(C)n3)c(=O)c2=O)CC1
InChIInChI=1S/C16H21N5O3/c1-11-3-5-21(18-11)6-4-17-13-14(16(24)15(13)23)20-9-7-19(8-10-20)12(2)22/h3,5,17H,4,6-10H2,1-2H3
InChIKeyZDRLNLKGFFPJJY-UHFFFAOYSA-N
MW331.38 g/mol
LogP-0.43
Rot. Bonds5

About 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione

3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 53371309) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID53371309
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCC(=O)N1CCN(c2c(NCCn3ccc(C)n3)c(=O)c2=O)CC1
InChIInChI=1S/C16H21N5O3/c1-11-3-5-21(18-11)6-4-17-13-14(16(24)15(13)23)20-9-7-19(8-10-20)12(2)22/h3,5,17H,4,6-10H2,1-2H3
InChIKeyZDRLNLKGFFPJJY-UHFFFAOYSA-N
XLogP-0.43
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione (CID 53371309) is 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione is CC(=O)N1CCN(c2c(NCCn3ccc(C)n3)c(=O)c2=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is ZDRLNLKGFFPJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-3-5-21(18-11)6-4-17-13-14(16(24)15(13)23)20-9-7-19(8-10-20)12(2)22/h3,5,17H,4,6-10H2,1-2H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 331.38 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53371309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).