5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole

C12H16ClF3N4O — CID 79285331

IUPAC5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCOCC(F)(F)F)c21
InChIInChI=1S/C12H16ClF3N4O/c1-3-20-11-10(8(2)18-20)17-9(6-13)19(11)4-5-21-7-12(14,15)16/h3-7H2,1-2H3
InChIKeyBUADWRHQHYFYKQ-UHFFFAOYSA-N
MW324.73 g/mol
LogP2.88
Rot. Bonds6

About 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole

5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole (PubChem CID 79285331) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
PubChem CID79285331
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCOCC(F)(F)F)c21
InChIInChI=1S/C12H16ClF3N4O/c1-3-20-11-10(8(2)18-20)17-9(6-13)19(11)4-5-21-7-12(14,15)16/h3-7H2,1-2H3
InChIKeyBUADWRHQHYFYKQ-UHFFFAOYSA-N
XLogP2.88
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole (CID 79285331) is 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(CCOCC(F)(F)F)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
The InChIKey is BUADWRHQHYFYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-3-20-11-10(8(2)18-20)17-9(6-13)19(11)4-5-21-7-12(14,15)16/h3-7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole has a molecular weight of 324.73 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-3-methyl-6-[2-(2,2,2-trifluoroethoxy)ethyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79285331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).