3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H22N4O3 — CID 138574871

IUPAC3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1cnn(CCC/C=C/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H22N4O3/c1-2-16-13-24-26(14-16)12-5-3-4-7-17-8-6-9-18-19(17)15-27(23(18)30)20-10-11-21(28)25-22(20)29/h1,4,6-9,13-14,20H,3,5,10-12,15H2,(H,25,28,29)/b7-4+
InChIKeyZVSMGVSFONXXEW-QPJJXVBHSA-N
MW402.45 g/mol
LogP2.12
Rot. Bonds6

About 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 138574871) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID138574871
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC#Cc1cnn(CCC/C=C/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C23H22N4O3/c1-2-16-13-24-26(14-16)12-5-3-4-7-17-8-6-9-18-19(17)15-27(23(18)30)20-10-11-21(28)25-22(20)29/h1,4,6-9,13-14,20H,3,5,10-12,15H2,(H,25,28,29)/b7-4+
InChIKeyZVSMGVSFONXXEW-QPJJXVBHSA-N
XLogP2.12
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131988622
4-[7-[5-(4-ethynylpyrazol-1-yl)pentyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158933608
2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pyrazol-1-yl]acetonitrile
CID 171810040
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729422
3-[7-[5-(5-ethynyl-2-pyridinyl)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134352730
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(4-ethynylpyrazol-1-yl)ethoxy]ethylamino]isoindole-1,3-dione
CID 134352509
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]pyrazol-1-yl]propanoic acid
CID 156507322
4-[(E)-5-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]pent-1-enyl]-2-(6-methyl-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 139439884
(5Z,8Z,11Z,14Z,17Z)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]icosa-5,8,11,14,17-pentaenamide
CID 70945026

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 138574871) is 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1cnn(CCC/C=C/c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZVSMGVSFONXXEW-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-2-16-13-24-26(14-16)12-5-3-4-7-17-8-6-9-18-19(17)15-27(23(18)30)20-10-11-21(28)25-22(20)29/h1,4,6-9,13-14,20H,3,5,10-12,15H2,(H,25,28,29)/b7-4+.
What are the key properties of 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 402.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(E)-5-(4-ethynylpyrazol-1-yl)pent-1-enyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138574871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).