5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole

C13H19ClN4O — CID 80713785

IUPAC5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2C1CCOC1
InChIInChI=1S/C13H19ClN4O/c1-3-10-12-13(17(2)16-10)18(9-5-7-19-8-9)11(15-12)4-6-14/h9H,3-8H2,1-2H3
InChIKeyRJAWVQNJEHKEQK-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.07
Rot. Bonds4

About 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole

5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole (PubChem CID 80713785) has the molecular formula C13H19ClN4O and a molecular weight of 282.77 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole
PubChem CID80713785
Molecular FormulaC13H19ClN4O
Molecular Weight282.77 g/mol
Exact Mass282.12
IUPAC Name5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2C1CCOC1
InChIInChI=1S/C13H19ClN4O/c1-3-10-12-13(17(2)16-10)18(9-5-7-19-8-9)11(15-12)4-6-14/h9H,3-8H2,1-2H3
InChIKeyRJAWVQNJEHKEQK-UHFFFAOYSA-N
XLogP2.07
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole (CID 80713785) is 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCCl)n2C1CCOC1.
What is the InChIKey of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole?
The InChIKey is RJAWVQNJEHKEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O/c1-3-10-12-13(17(2)16-10)18(9-5-7-19-8-9)11(15-12)4-6-14/h9H,3-8H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole has a molecular weight of 282.77 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 80713785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).