3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione

C13H16ClN5O2 — CID 79275827

IUPAC3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(=O)NC1=O
InChIInChI=1S/C13H16ClN5O2/c1-6(14)11-16-10-7(2)17-18(3)13(10)19(11)8-4-5-9(20)15-12(8)21/h6,8H,4-5H2,1-3H3,(H,15,20,21)
InChIKeyYDNKVZIJNNXEHG-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.36
Rot. Bonds2

About 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione

3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione (PubChem CID 79275827) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione
PubChem CID79275827
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(=O)NC1=O
InChIInChI=1S/C13H16ClN5O2/c1-6(14)11-16-10-7(2)17-18(3)13(10)19(11)8-4-5-9(20)15-12(8)21/h6,8H,4-5H2,1-3H3,(H,15,20,21)
InChIKeyYDNKVZIJNNXEHG-UHFFFAOYSA-N
XLogP1.36
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione 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 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione (CID 79275827) is 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione is Cc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
The InChIKey is YDNKVZIJNNXEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-6(14)11-16-10-7(2)17-18(3)13(10)19(11)8-4-5-9(20)15-12(8)21/h6,8H,4-5H2,1-3H3,(H,15,20,21).
What are the key properties of 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione has a molecular weight of 309.76 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 79275827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).