6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C14H19ClN4 — CID 79288120

IUPAC6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2C1CC2CCC1C2
InChIInChI=1S/C14H19ClN4/c1-8-13-14(18(2)17-8)19(12(7-15)16-13)11-6-9-3-4-10(11)5-9/h9-11H,3-7H2,1-2H3
InChIKeyAWKLYHMNVCFRTQ-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.18
Rot. Bonds2

About 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole

6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79288120) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79288120
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2C1CC2CCC1C2
InChIInChI=1S/C14H19ClN4/c1-8-13-14(18(2)17-8)19(12(7-15)16-13)11-6-9-3-4-10(11)5-9/h9-11H,3-7H2,1-2H3
InChIKeyAWKLYHMNVCFRTQ-UHFFFAOYSA-N
XLogP3.18
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79288120) is 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2C1CC2CCC1C2.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is AWKLYHMNVCFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-8-13-14(18(2)17-8)19(12(7-15)16-13)11-6-9-3-4-10(11)5-9/h9-11H,3-7H2,1-2H3.
What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 278.79 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]heptanyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79288120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).