3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione

C23H29N5O2 — CID 53367643

IUPAC3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1nn(C)c(C)c1CCNc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C23H29N5O2/c1-16-19(17(2)26(3)25-16)9-10-24-20-21(23(30)22(20)29)28-13-11-27(12-14-28)15-18-7-5-4-6-8-18/h4-8,24H,9-15H2,1-3H3
InChIKeyXJANUMSQBLTHIF-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.61
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione

3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 53367643) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID53367643
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1nn(C)c(C)c1CCNc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O
InChIInChI=1S/C23H29N5O2/c1-16-19(17(2)26(3)25-16)9-10-24-20-21(23(30)22(20)29)28-13-11-27(12-14-28)15-18-7-5-4-6-8-18/h4-8,24H,9-15H2,1-3H3
InChIKeyXJANUMSQBLTHIF-UHFFFAOYSA-N
XLogP1.61
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.61
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-benzylpiperazin-1-yl)-4-[2-(3-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368927
3-(4-benzylpiperazin-1-yl)-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
CID 53371340
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 39301978
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
CID 63104702
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
3-[(1-benzylpiperidin-4-yl)amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052742
N-[[5-(4-benzylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 113222994
1-[(3-fluorophenyl)methyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 56895511
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
CID 110717257
1-benzyl-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]triazole
CID 112718326
4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]aniline;hydrochloride
CID 91654280

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione (CID 53367643) is 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione is Cc1nn(C)c(C)c1CCNc1c(N2CCN(Cc3ccccc3)CC2)c(=O)c1=O.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is XJANUMSQBLTHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16-19(17(2)26(3)25-16)9-10-24-20-21(23(30)22(20)29)28-13-11-27(12-14-28)15-18-7-5-4-6-8-18/h4-8,24H,9-15H2,1-3H3.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione?
3-(4-benzylpiperazin-1-yl)-4-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 407.52 g/mol, XLogP of 1.61, 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-(1,3,5-trimethylpyrazol-4-yl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53367643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).