5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole

C16H25ClN4 — CID 79870294

IUPAC5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2C1CCCC1(C)C
InChIInChI=1S/C16H25ClN4/c1-6-11-13-15(20(5)19-11)21(14(18-13)10(2)17)12-8-7-9-16(12,3)4/h10,12H,6-9H2,1-5H3
InChIKeyAXJPZNIRFQHDDR-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.38
Rot. Bonds3

About 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole

5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (PubChem CID 79870294) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
PubChem CID79870294
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2C1CCCC1(C)C
InChIInChI=1S/C16H25ClN4/c1-6-11-13-15(20(5)19-11)21(14(18-13)10(2)17)12-8-7-9-16(12,3)4/h10,12H,6-9H2,1-5H3
InChIKeyAXJPZNIRFQHDDR-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (CID 79870294) is 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2C1CCCC1(C)C.
What is the InChIKey of 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The InChIKey is AXJPZNIRFQHDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-6-11-13-15(20(5)19-11)21(14(18-13)10(2)17)12-8-7-9-16(12,3)4/h10,12H,6-9H2,1-5H3.
What are the key properties of 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole has a molecular weight of 308.86 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-6-(2,2-dimethylcyclopentyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79870294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).