3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H22N6O3 — CID 167729422

IUPAC3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCn1cc(NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C19H22N6O3/c20-6-7-24-10-13(9-22-24)21-8-12-2-1-3-14-15(12)11-25(19(14)28)16-4-5-17(26)23-18(16)27/h1-3,9-10,16,21H,4-8,11,20H2,(H,23,26,27)
InChIKeyJQXXCPGJZCBZIZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.21
Rot. Bonds6

About 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167729422) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167729422
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCn1cc(NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1
InChIInChI=1S/C19H22N6O3/c20-6-7-24-10-13(9-22-24)21-8-12-2-1-3-14-15(12)11-25(19(14)28)16-4-5-17(26)23-18(16)27/h1-3,9-10,16,21H,4-8,11,20H2,(H,23,26,27)
InChIKeyJQXXCPGJZCBZIZ-UHFFFAOYSA-N
XLogP0.21
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742587
3-[7-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741257
3-[6-[[[1-(3-aminopropyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715080
3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742572
3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718172
3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718423
3-[7-[[(3-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720124
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[(2-amino-1,3-thiazol-5-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725426
3-[7-[[4-(3-aminopyrrolidin-1-yl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722546
3-[7-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731522

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167729422) is 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCn1cc(NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cn1.
What is the InChIKey of 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JQXXCPGJZCBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c20-6-7-24-10-13(9-22-24)21-8-12-2-1-3-14-15(12)11-25(19(14)28)16-4-5-17(26)23-18(16)27/h1-3,9-10,16,21H,4-8,11,20H2,(H,23,26,27).
What are the key properties of 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.42 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167729422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).