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

C16H23ClN4 — CID 79275816

IUPAC6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CC1CC2CCC1C2
InChIInChI=1S/C16H23ClN4/c1-10-15-16(20(2)19-10)21(14(18-15)5-6-17)9-13-8-11-3-4-12(13)7-11/h11-13H,3-9H2,1-2H3
InChIKeyURKHCLQWUQTXOJ-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.30
Rot. Bonds4

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

6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79275816) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79275816
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CC1CC2CCC1C2
InChIInChI=1S/C16H23ClN4/c1-10-15-16(20(2)19-10)21(14(18-15)5-6-17)9-13-8-11-3-4-12(13)7-11/h11-13H,3-9H2,1-2H3
InChIKeyURKHCLQWUQTXOJ-UHFFFAOYSA-N
XLogP3.30
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.30
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]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79275816) is 6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2CC1CC2CCC1C2.
What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is URKHCLQWUQTXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-10-15-16(20(2)19-10)21(14(18-15)5-6-17)9-13-8-11-3-4-12(13)7-11/h11-13H,3-9H2,1-2H3.
What are the key properties of 6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 306.84 g/mol, XLogP of 3.30, 4 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]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79275816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).