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

C21H25N5O2 — CID 53368927

IUPAC3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccn(CCNc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)n1
InChIInChI=1S/C21H25N5O2/c1-16-7-9-26(23-16)10-8-22-18-19(21(28)20(18)27)25-13-11-24(12-14-25)15-17-5-3-2-4-6-17/h2-7,9,22H,8,10-15H2,1H3
InChIKeyXRYLKDIJADDZNP-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.22
Rot. Bonds7

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

3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 53368927) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID53368927
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccn(CCNc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)n1
InChIInChI=1S/C21H25N5O2/c1-16-7-9-26(23-16)10-8-22-18-19(21(28)20(18)27)25-13-11-24(12-14-25)15-17-5-3-2-4-6-17/h2-7,9,22H,8,10-15H2,1H3
InChIKeyXRYLKDIJADDZNP-UHFFFAOYSA-N
XLogP1.22
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53371309
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CID 53367643
3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
CID 53371340
3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052742
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
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CID 19911465
2-[2-(4-benzylpiperazin-1-yl)ethyl]-6-methylpyridazin-3-one
CID 126913839
2-(4-benzylpiperazin-1-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 112906857
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
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CID 67976848
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione (CID 53368927) is 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione is Cc1ccn(CCNc2c(N3CCN(Cc4ccccc4)CC3)c(=O)c2=O)n1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is XRYLKDIJADDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-16-7-9-26(23-16)10-8-22-18-19(21(28)20(18)27)25-13-11-24(12-14-25)15-17-5-3-2-4-6-17/h2-7,9,22H,8,10-15H2,1H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 379.46 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53368927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).