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

C13H16ClN5O2 — CID 79275826

IUPAC3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCC(=O)NC1=O
InChIInChI=1S/C13H16ClN5O2/c1-7-11-13(18(2)17-7)19(9(15-11)5-6-14)8-3-4-10(20)16-12(8)21/h8H,3-6H2,1-2H3,(H,16,20,21)
InChIKeyFXEGBQQSCGQVSO-UHFFFAOYSA-N
MW309.76 g/mol
LogP0.84
Rot. Bonds3

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

3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione (PubChem CID 79275826) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione
PubChem CID79275826
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCC(=O)NC1=O
InChIInChI=1S/C13H16ClN5O2/c1-7-11-13(18(2)17-7)19(9(15-11)5-6-14)8-3-4-10(20)16-12(8)21/h8H,3-6H2,1-2H3,(H,16,20,21)
InChIKeyFXEGBQQSCGQVSO-UHFFFAOYSA-N
XLogP0.84
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 50.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione (CID 79275826) is 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione is Cc1nn(C)c2c1nc(CCCl)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
The InChIKey is FXEGBQQSCGQVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-7-11-13(18(2)17-7)19(9(15-11)5-6-14)8-3-4-10(20)16-12(8)21/h8H,3-6H2,1-2H3,(H,16,20,21).
What are the key properties of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione?
3-[5-(2-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 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 79275826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).