2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione

C24H25N5O3S — CID 26343715

IUPAC2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cnn(C)c3C)C4=O)CC2)s1
InChIInChI=1S/C24H25N5O3S/c1-15-7-8-20(33-15)23(31)28-11-9-27(10-12-28)19-6-4-5-18-21(19)24(32)29(22(18)30)14-17-13-25-26(3)16(17)2/h4-8,13H,9-12,14H2,1-3H3
InChIKeyLGEQSMGVYXYVJV-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.86
Rot. Bonds4

About 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione

2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 26343715) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID26343715
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cnn(C)c3C)C4=O)CC2)s1
InChIInChI=1S/C24H25N5O3S/c1-15-7-8-20(33-15)23(31)28-11-9-27(10-12-28)19-6-4-5-18-21(19)24(32)29(22(18)30)14-17-13-25-26(3)16(17)2/h4-8,13H,9-12,14H2,1-3H3
InChIKeyLGEQSMGVYXYVJV-UHFFFAOYSA-N
XLogP2.86
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetylpiperazin-1-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 126464278
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
CID 42273706
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42406179
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione
CID 42171602
1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 42213718
2-[(2,3-dimethoxyphenyl)methyl]-4-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 42167455
2-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[4-[5-(4-methoxyphenyl)furan-2-carbonyl]piperazin-1-yl]isoindole-1,3-dione
CID 45224342
4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 56859365
[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 4776530
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 133442603
2-methyl-4-[4-(2-thiophen-3-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 56853139
(5-methylthiophen-2-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 24549487

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione (CID 26343715) is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione is Cc1ccc(C(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cnn(C)c3C)C4=O)CC2)s1.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is LGEQSMGVYXYVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-15-7-8-20(33-15)23(31)28-11-9-27(10-12-28)19-6-4-5-18-21(19)24(32)29(22(18)30)14-17-13-25-26(3)16(17)2/h4-8,13H,9-12,14H2,1-3H3.
What are the key properties of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 463.56 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 26343715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).