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

C25H24FN5O3 — CID 42273706

IUPAC2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCc1c(CN2C(=O)c3cccc(N4CCN(C(=O)c5cccc(F)c5)CC4)c3C2=O)cnn1C
InChIInChI=1S/C25H24FN5O3/c1-16-18(14-27-28(16)2)15-31-24(33)20-7-4-8-21(22(20)25(31)34)29-9-11-30(12-10-29)23(32)17-5-3-6-19(26)13-17/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyGBWXRSFEEAOBII-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.63
Rot. Bonds4

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

2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42273706) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID42273706
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCc1c(CN2C(=O)c3cccc(N4CCN(C(=O)c5cccc(F)c5)CC4)c3C2=O)cnn1C
InChIInChI=1S/C25H24FN5O3/c1-16-18(14-27-28(16)2)15-31-24(33)20-7-4-8-21(22(20)25(31)34)29-9-11-30(12-10-29)23(32)17-5-3-6-19(26)13-17/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyGBWXRSFEEAOBII-UHFFFAOYSA-N
XLogP2.63
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methylthiophene-2-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 26343715
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
[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 4776530
2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione
CID 42379749
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
2-methyl-4-[4-(quinoline-6-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 126463228
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 752975
ethyl 2-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080739

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione (CID 42273706) is 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione is Cc1c(CN2C(=O)c3cccc(N4CCN(C(=O)c5cccc(F)c5)CC4)c3C2=O)cnn1C.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is GBWXRSFEEAOBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-16-18(14-27-28(16)2)15-31-24(33)20-7-4-8-21(22(20)25(31)34)29-9-11-30(12-10-29)23(32)17-5-3-6-19(26)13-17/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione?
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 461.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42273706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).