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

C16H25ClN4 — CID 79871224

IUPAC5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCCCC1(C)C
InChIInChI=1S/C16H25ClN4/c1-11-14-15(20(4)19-11)21(13(18-14)8-10-17)12-7-5-6-9-16(12,2)3/h12H,5-10H2,1-4H3
InChIKeyNXVFWZBSPQMOIL-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.00
Rot. Bonds3

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

5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79871224) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79871224
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCCCC1(C)C
InChIInChI=1S/C16H25ClN4/c1-11-14-15(20(4)19-11)21(13(18-14)8-10-17)12-7-5-6-9-16(12,2)3/h12H,5-10H2,1-4H3
InChIKeyNXVFWZBSPQMOIL-UHFFFAOYSA-N
XLogP4.00
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 54.00
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 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79871224) is 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2C1CCCCC1(C)C.
What is the InChIKey of 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is NXVFWZBSPQMOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-11-14-15(20(4)19-11)21(13(18-14)8-10-17)12-7-5-6-9-16(12,2)3/h12H,5-10H2,1-4H3.
What are the key properties of 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 308.86 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79871224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).