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

C27H29N5O4 — CID 42171602

IUPAC2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccccc1CC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cnn(C)c2C)C3=O)CC1
InChIInChI=1S/C27H29N5O4/c1-18-20(16-28-29(18)2)17-32-26(34)21-8-6-9-22(25(21)27(32)35)30-11-13-31(14-12-30)24(33)15-19-7-4-5-10-23(19)36-3/h4-10,16H,11-15,17H2,1-3H3
InChIKeyICZTXOFMCFBZBF-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.42
Rot. Bonds6

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

2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42171602) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID42171602
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccccc1CC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cnn(C)c2C)C3=O)CC1
InChIInChI=1S/C27H29N5O4/c1-18-20(16-28-29(18)2)17-32-26(34)21-8-6-9-22(25(21)27(32)35)30-11-13-31(14-12-30)24(33)15-19-7-4-5-10-23(19)36-3/h4-10,16H,11-15,17H2,1-3H3
InChIKeyICZTXOFMCFBZBF-UHFFFAOYSA-N
XLogP2.42
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.42
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

2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42406179
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-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 26343715
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
CID 42273706
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-[(2,3-dimethoxyphenyl)methyl]-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 45199574
2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959099
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
(1,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 51309191
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione (CID 42171602) is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccccc1CC(=O)N1CCN(c2cccc3c2C(=O)N(Cc2cnn(C)c2C)C3=O)CC1.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is ICZTXOFMCFBZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-18-20(16-28-29(18)2)17-32-26(34)21-8-6-9-22(25(21)27(32)35)30-11-13-31(14-12-30)24(33)15-19-7-4-5-10-23(19)36-3/h4-10,16H,11-15,17H2,1-3H3.
What are the key properties of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 487.56 g/mol, XLogP of 2.42, 6 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-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42171602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).