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

C15H23ClN4 — CID 114548654

IUPAC5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(C)(C)C1
InChIInChI=1S/C15H23ClN4/c1-9(16)13-17-12-10(2)18-19(5)14(12)20(13)11-6-7-15(3,4)8-11/h9,11H,6-8H2,1-5H3
InChIKeyHPOYJIQNRWNEFX-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.13
Rot. Bonds2

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

5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 114548654) has the molecular formula C15H23ClN4 and a molecular weight of 294.83 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID114548654
Molecular FormulaC15H23ClN4
Molecular Weight294.83 g/mol
Exact Mass294.16
IUPAC Name5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(C)(C)C1
InChIInChI=1S/C15H23ClN4/c1-9(16)13-17-12-10(2)18-19(5)14(12)20(13)11-6-7-15(3,4)8-11/h9,11H,6-8H2,1-5H3
InChIKeyHPOYJIQNRWNEFX-UHFFFAOYSA-N
XLogP4.13
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.13
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)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 114548654) is 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(C)(C)C1.
What is the InChIKey of 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is HPOYJIQNRWNEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4/c1-9(16)13-17-12-10(2)18-19(5)14(12)20(13)11-6-7-15(3,4)8-11/h9,11H,6-8H2,1-5H3.
What are the key properties of 5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-(3,3-dimethylcyclopentyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 294.83 g/mol, XLogP of 4.13, 2 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)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 114548654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).