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

C16H25ClN4 — CID 114548670

IUPAC5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(C3CCC(C)(C)C3)c21
InChIInChI=1S/C16H25ClN4/c1-6-20-15-13(11(3)19-20)18-14(10(2)17)21(15)12-7-8-16(4,5)9-12/h10,12H,6-9H2,1-5H3
InChIKeyZNFCUQIOFVVQRK-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.61
Rot. Bonds3

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

5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 114548670) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID114548670
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(C3CCC(C)(C)C3)c21
InChIInChI=1S/C16H25ClN4/c1-6-20-15-13(11(3)19-20)18-14(10(2)17)21(15)12-7-8-16(4,5)9-12/h10,12H,6-9H2,1-5H3
InChIKeyZNFCUQIOFVVQRK-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
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-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 114548670) is 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(C(C)Cl)n(C3CCC(C)(C)C3)c21.
What is the InChIKey of 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is ZNFCUQIOFVVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4/c1-6-20-15-13(11(3)19-20)18-14(10(2)17)21(15)12-7-8-16(4,5)9-12/h10,12H,6-9H2,1-5H3.
What are the key properties of 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 308.86 g/mol, XLogP of 4.61, 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-(3,3-dimethylcyclopentyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 114548670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).