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

C12H15ClN6O — CID 106407034

IUPAC3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2Cc1ncon1
InChIInChI=1S/C12H15ClN6O/c1-3-8-11-12(18(2)16-8)19(10(15-11)4-5-13)6-9-14-7-20-17-9/h7H,3-6H2,1-2H3
InChIKeyWXQPAOWYXRBTRL-UHFFFAOYSA-N
MW294.75 g/mol
LogP1.54
Rot. Bonds5

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

3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole (PubChem CID 106407034) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole
PubChem CID106407034
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole
SMILESCCc1nn(C)c2c1nc(CCCl)n2Cc1ncon1
InChIInChI=1S/C12H15ClN6O/c1-3-8-11-12(18(2)16-8)19(10(15-11)4-5-13)6-9-14-7-20-17-9/h7H,3-6H2,1-2H3
InChIKeyWXQPAOWYXRBTRL-UHFFFAOYSA-N
XLogP1.54
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 51.54
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

2-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,3-oxazole
CID 106375765
2-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,3-thiazole
CID 79300011
5-(2-chloroethyl)-3-ethyl-1-methyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79282236
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
CID 106896974
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(3-methylbutan-2-yl)imidazo[4,5-d]pyrazole
CID 79300142
3-[[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406810
methyl 3-[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
CID 79300353
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(oxolan-3-yl)imidazo[4,5-d]pyrazole
CID 80713785
5-(2-chloroethyl)-6-(2,2-dimethylcyclopropyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300013
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
3-[[6-chloro-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,2,4-oxadiazole
CID 106407016
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407036

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole (CID 106407034) is 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole is CCc1nn(C)c2c1nc(CCCl)n2Cc1ncon1.
What is the InChIKey of 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is WXQPAOWYXRBTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-3-8-11-12(18(2)16-8)19(10(15-11)4-5-13)6-9-14-7-20-17-9/h7H,3-6H2,1-2H3.
What are the key properties of 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole?
3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 294.75 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 106407034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).