5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole

C13H19ClN4O — CID 82727878

IUPAC5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCOC1C
InChIInChI=1S/C13H19ClN4O/c1-7(14)12-15-11-8(2)16-17(4)13(11)18(12)10-5-6-19-9(10)3/h7,9-10H,5-6H2,1-4H3
InChIKeyUEYBJYMXOOJBKW-UHFFFAOYSA-N
MW282.78 g/mol
LogP2.73
Rot. Bonds2

About 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole (PubChem CID 82727878) has the molecular formula C13H19ClN4O and a molecular weight of 282.78 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
PubChem CID82727878
Molecular FormulaC13H19ClN4O
Molecular Weight282.78 g/mol
Exact Mass282.12
IUPAC Name5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCOC1C
InChIInChI=1S/C13H19ClN4O/c1-7(14)12-15-11-8(2)16-17(4)13(11)18(12)10-5-6-19-9(10)3/h7,9-10H,5-6H2,1-4H3
InChIKeyUEYBJYMXOOJBKW-UHFFFAOYSA-N
XLogP2.73
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole (CID 82727878) is 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2C1CCOC1C.
What is the InChIKey of 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole?
The InChIKey is UEYBJYMXOOJBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-7(14)12-15-11-8(2)16-17(4)13(11)18(12)10-5-6-19-9(10)3/h7,9-10H,5-6H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole has a molecular weight of 282.78 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 82727878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).