4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde

C34H30N10O9 — CID 158234664

IUPAC4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cn[nH]c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1
InChIInChI=1S/C17H15N5O4.C13H11N3O4.C4H4N2O/c23-13-5-4-12(15(24)21-13)22-16(25)10-2-1-3-11(14(10)17(22)26)18-6-9-7-19-20-8-9;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;7-3-4-1-5-6-2-4/h1-3,7-8,12,18H,4-6H2,(H,19,20)(H,21,23,24);1-3,8H,4-5,14H2,(H,15,17,18);1-3H,(H,5,6)
InChIKeyGEUVFANQFQBMRQ-UHFFFAOYSA-N
MW722.68 g/mol
LogP0.32
Rot. Bonds6

About 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde (PubChem CID 158234664) has the molecular formula C34H30N10O9 and a molecular weight of 722.68 g/mol. Its IUPAC name is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde
PubChem CID158234664
Molecular FormulaC34H30N10O9
Molecular Weight722.68 g/mol
Exact Mass722.22
IUPAC Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cn[nH]c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1
InChIInChI=1S/C17H15N5O4.C13H11N3O4.C4H4N2O/c23-13-5-4-12(15(24)21-13)22-16(25)10-2-1-3-11(14(10)17(22)26)18-6-9-7-19-20-8-9;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;7-3-4-1-5-6-2-4/h1-3,7-8,12,18H,4-6H2,(H,19,20)(H,21,23,24);1-3,8H,4-5,14H2,(H,15,17,18);1-3H,(H,5,6)
InChIKeyGEUVFANQFQBMRQ-UHFFFAOYSA-N
XLogP0.32
TPSA279.58 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.68
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
The IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde (CID 158234664) is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde is Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cn[nH]c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1.
What is the InChIKey of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
The InChIKey is GEUVFANQFQBMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4.C13H11N3O4.C4H4N2O/c23-13-5-4-12(15(24)21-13)22-16(25)10-2-1-3-11(14(10)17(22)26)18-6-9-7-19-20-8-9;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;7-3-4-1-5-6-2-4/h1-3,7-8,12,18H,4-6H2,(H,19,20)(H,21,23,24);1-3,8H,4-5,14H2,(H,15,17,18);1-3H,(H,5,6).
What are the key properties of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde?
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde has a molecular weight of 722.68 g/mol, XLogP of 0.32, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(1H-pyrazol-4-ylmethylamino)isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 158234664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).