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

C13H16ClN5O2 — CID 79275828

IUPAC3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione
SMILESCc1nn(C)c2c1nc(CCl)n2C1CCC(=O)N(C)C1=O
InChIInChI=1S/C13H16ClN5O2/c1-7-11-12(18(3)16-7)19(9(6-14)15-11)8-4-5-10(20)17(2)13(8)21/h8H,4-6H2,1-3H3
InChIKeyCJSIRMCYPSRAOW-UHFFFAOYSA-N
MW309.76 g/mol
LogP1.14
Rot. Bonds2

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

3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione (PubChem CID 79275828) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione
PubChem CID79275828
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione
SMILESCc1nn(C)c2c1nc(CCl)n2C1CCC(=O)N(C)C1=O
InChIInChI=1S/C13H16ClN5O2/c1-7-11-12(18(3)16-7)19(9(6-14)15-11)8-4-5-10(20)17(2)13(8)21/h8H,4-6H2,1-3H3
InChIKeyCJSIRMCYPSRAOW-UHFFFAOYSA-N
XLogP1.14
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.14
H-Bond Donors ≤ 50
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-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione (CID 79275828) is 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione is Cc1nn(C)c2c1nc(CCl)n2C1CCC(=O)N(C)C1=O.
What is the InChIKey of 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione?
The InChIKey is CJSIRMCYPSRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-7-11-12(18(3)16-7)19(9(6-14)15-11)8-4-5-10(20)17(2)13(8)21/h8H,4-6H2,1-3H3.
What are the key properties of 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione?
3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 309.76 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 79275828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).