3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole

C12H15ClN6O — CID 106406810

IUPAC3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(CCCl)nc3c(C)nn(C)c32)no1
InChIInChI=1S/C12H15ClN6O/c1-7-11-12(18(3)16-7)19(10(15-11)4-5-13)6-9-14-8(2)20-17-9/h4-6H2,1-3H3
InChIKeyUCYFKNQHYBKXSL-UHFFFAOYSA-N
MW294.75 g/mol
LogP1.60
Rot. Bonds4

About 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106406810) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106406810
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cn2c(CCCl)nc3c(C)nn(C)c32)no1
InChIInChI=1S/C12H15ClN6O/c1-7-11-12(18(3)16-7)19(10(15-11)4-5-13)6-9-14-8(2)20-17-9/h4-6H2,1-3H3
InChIKeyUCYFKNQHYBKXSL-UHFFFAOYSA-N
XLogP1.60
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-6-[(2-chlorophenyl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273002
5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]imidazo[4,5-d]pyrazole
CID 82873179
5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106303027
5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79297749
3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole
CID 106407034
5-(2-chloroethyl)-6-cyclopropyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297236
3-[2-[2-(2-chloroethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420277
3-[[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406837
5-(2-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82729084
6-(2-bicyclo[2.2.1]heptanylmethyl)-5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79275816
5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole
CID 79297739
3-[2-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420185

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 106406810) is 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cn2c(CCCl)nc3c(C)nn(C)c32)no1.
What is the InChIKey of 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is UCYFKNQHYBKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-7-11-12(18(3)16-7)19(10(15-11)4-5-13)6-9-14-8(2)20-17-9/h4-6H2,1-3H3.
What are the key properties of 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 294.75 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106406810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).